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["project","DOI","institute","paper_title"]
["Rh-ReOx_Ethylene_Hydroformylation","10.1021/acscatal.1c00705","University of Delaware","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["Pt_TiO2_for_C-O_bond_activation","/10.1039/D2CY00193D","University of Delaware","Higher loadings of Pt single atoms and clusters over reducible metal oxides: application to C–O bond activation"]
["Thiol-promoted_catalytic_synthesis","10.1039/D0GC01897J","University of Delaware","Thiol-promoted catalytic synthesis of high performance furan-containing lubricant base oils from biomass derived 2-alkylfurans and ketones"]
["TSVSRs_for_dehydrogenations","10.1021/acs.jpcc.1c05425","University of Delaware","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["TSVSRs_for_Diffusions","10.1021/acs.jpcc.0c09686","University of Delaware","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["Hydrodeoxygenation_of_m-Cresol_Over_Pt-WOx,C","https://doi.org/10.1007/s10562-019-03027-8","University of Delaware, University of Pennsylvania","Hydrodeoxygenation of m-Cresol Over Pt-WOx/C Using H2 Generated In Situ by n-Hexane Dehydrogenation"]
["Regularized_Machine_Learning_on_molecular_graph_model","10.1038/s41598-021-93854-w","University of Delaware","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Thermochemical_Data_Fusion_Using_Graph_Learning","10.1021/acs.jcim.0c00699","University of Delaware","Thermochemical Data Fusion Using Graph Representation Learning"]
["direct_Acylation_of_2Methylfuran_by_Acetic_Acid","10.1021/acscatal.1c01318","University of Delaware","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement"]
["dehydradecyclization_cyclic_ethers_to_conjugated_dienes_zirconia","https://doi.org/10.1016/j.jcat.2022.03.023","University of Delaware","Selective dehydra-decyclization of cyclic ethers to conjugated dienes over zirconia"]
["Thermochemistry_of_lignin_structures","10.1021/acssuschemeng.0c08856","University of Delaware","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["Light_alkane_hydrogenolysis_on_Ru","https://doi.org/10.1016/j.apcatb.2022.121597","University of Delaware","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["H2_desorption_Pt3-H2-gamma-alumina","https://doi.org/10.1021/acscatal.3c02014","University of Delaware","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]

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["original_nomenclature","description","smiles","molecular_formula","software","software_version","catalyst","Promoters","catalyst_surface","functional","catalysis_site","project","paper_title"]
["A1(B)","Rh(CO)2 complex coordinated to two oxygen atoms on Al2O3 support","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","Not available","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["A1","Rh(CO)2 complex coordinated to two oxygen atoms on Al2O3 support","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","Not available","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["A0","Rh coordinated to two oxygen atoms on Al2O3 support","[Rh]","Rh","VASP, ASE","5.4.1, 3.16.2","Rh","Not available","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["A2p","Rh(CO) complex coordinated to two oxygen atoms on Al2O3 support","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","Not available","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["A2","Rh(CO) complex coordinated to two oxygen atoms on Al2O3 support","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","Not available","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["A3","Rh(CO)(C2H4) complex coordinated to two oxygen atoms on Al2O3 support","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","Not available","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["A3_H2","Surface H2 and Rh(CO)(C2H4) complex coordinated to two oxygen atoms on Al2O3 support","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","Not available","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["a3_Hd","Transition State for H2 dissociation and Rh(CO)(C2H4) complex coordinated to two oxygen atoms on Al2O3 support","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","Not available","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["A4","Rh(CO)(C2H4)(H)(H) complex coordinated to two oxygen atoms on Al2O3 support","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","Not available","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["a4_pi","Transition state for C2H5 formation on Rh(CO)(C2H4)(H)(H) complex coordinated to two oxygen atoms on Al2O3 support","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","Not available","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["A5","Rh(CO)(C2H5)(H) complex coordinated to two oxygen atoms on Al2O3 support","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","Not available","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["A6","Rh(CO)2(C2H5)(H) complex coordinated to two oxygen atoms on Al2O3 support","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","Not available","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["a6_re","Transition state for CO reorganization on Rh(CO)2(C2H5)(H) complex coordinated to two oxygen atoms on Al2O3 support","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","Not available","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["A6p","Rh(CO)(CO')(H)(C2H5) complex coordinated to two oxygen atoms on Al2O3 support","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","Not available","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["a6p_in","Transition state for CO insertion within Rh(CO)(CO')(H)(C2H5) complex coordinated to two oxygen atoms on Al2O3 support","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","Not available","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["A7","Rh(C3H5O)(H)(CO') complex coordinated to two oxygen atoms on Al2O3 support","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","Not available","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["a7_hy","Transition state for C3H5O elimination from Rh(C3H5O)(H)(CO') complex coordinated to two oxygen atoms on Al2O3 support","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","Not available","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["A8","Rh(C3H6O)(CO) complex coordinated to two oxygen atoms on Al2O3 support","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","Not available","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["A5p","Rh(C2H5)(H)(CO) complex coordinated to two oxygen atoms on Al2O3 support","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","Not available","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["a5p_et","Transition state for C2H6 elimination from Rh(C2H5)(H)(CO) complex coordinated to two oxygen atoms on Al2O3 support","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","Not available","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["A9p","Rh(C2H6)(CO) complex coordinated to two oxygen atoms on Al2O3 support","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","Not available","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["a5_et","Transition state for C2H6 elimination of Rh(CO)(C2H5)(H) complex coordinated to two oxygen atoms on Al2O3 support","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","Not available","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["A9","Rh(CO)(C2H6) complex coordinated to two oxygen atoms on Al2O3 support","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","Not available","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["E1","Rh(CO)(CO') complex coordinated to two oxygen atoms on Al2O3 support","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","Not available","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["a1_re","Transition state for CO reorganization of Rh(CO)2  to Rh(CO)(CO') complex coordinated to two oxygen atoms on Al2O3 support","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","Not available","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["e2_re","Transition state for CO reorganization of Rh(CO') to Rh(CO) complex coordinated to two oxygen atoms on Al2O3 support","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","Not available","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["E2","Rh(CO') complex coordinated to two oxygen atoms on Al2O3 support","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","Not available","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["M1(B)","Rh(CO)2 complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","ReOx","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["M1","Rh(CO)2 complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","ReOx","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["M2","Rh(CO)  complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","ReOx","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["M2p","(CO)Rh  complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","ReOx","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["M3","Rh(CO)(C2H4) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","ReOx","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["M3_H2","Surface H2 and Rh(CO)(C2H4) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","ReOx","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["m3_Hd","Transition State for H2 dissociation and Rh(CO)(C2H4) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","ReOx","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["M4","Rh(CO)(H)(H)(C2H4) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","ReOx","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["m4_pi","Transition state for C2H5 formation on Rh(CO)(C2H4)(H)(H) complex coordinated to two oxygen atoms on Al2O3 support  in the presence of ReOx","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","ReOx","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["M5","Rh(CO)(H)(C2H5) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","ReOx","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["M6","Rh(CO)2(H)(C2H5) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","ReOx","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["m6_in","Transition state for CO insertion within Rh(CO)2(H)(C2H5)  complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","ReOx","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["M7","Rh(C3H5O)(H)(CO) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","ReOx","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["m7_hy","Transition state for C3H5O elimination from Rh(C3H5O)(H)(CO') complex coordinated to two oxygen atoms on Al2O3 support  in the presence of ReOx","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","ReOx","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["M8","Rh(C3H6O)(CO) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","ReOx","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["m5_et","Transition state for C2H6 elimination of Rh(CO)(H)(C2H5) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","ReOx","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["M9","Rh(CO)(C2H6) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","ReOx","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["M5p","Rh(C2H5)(H)(CO) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","ReOx","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["m5p_et","Transition state for C2H6 elimination of Rh(C2H5)(H)(CO) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","ReOx","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["M9p","Rh(C2H6)(CO) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx","Not available",null,"VASP, ASE","5.4.1, 3.16.2","Rh","ReOx","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["M0","Rh complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx","[Rh]","Rh","VASP, ASE","5.4.1, 3.16.2","Rh","ReOx","Not available","PBE","Near defect site (Al3)","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["C2H4","Gas phase ethene","C=C","C2H4","VASP, ASE","5.4.1, 3.16.2","Not available","Not available","Not available","PBE","Not available","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["C2H6","Gas phase ethane","CC","C2H6","VASP, ASE","5.4.1, 3.16.2","Not available","Not available","Not available","PBE","Not available","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["C3H6O","Gas phase propanal","CCC=O","C3H6O","VASP, ASE","5.4.1, 3.16.2","Not available","Not available","Not available","PBE","Not available","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["CO","Gas phase carbon monoxide","[C-]#[O+]","CO","VASP, ASE","5.4.1, 3.16.2","Not available","Not available","Not available","PBE","Not available","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["H2","Gas phase hydrogen","[HH]","H2","VASP, ASE","5.4.1, 3.16.2","Not available","Not available","Not available","PBE","Not available","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter"]
["TiO2_bulk","TiO2 bulk structure geometric optimization","O=[Ti]=O","O2Ti","VASP","5.4.1","TiO2","Not available",101,"PBE","terrace","Pt_TiO2_for_C-O_bond_activation","Higher loadings of Pt single atoms and clusters over reducible metal oxides: application to C–O bond activation"]
["Pt1-CO","geometric optimization of CO adsorbed on TiO2 catalyst with 1 Pt atom on surface ","Not available",null,"VASP","5.4.1","TiO2","Platinum",101,"PBE","terrace","Pt_TiO2_for_C-O_bond_activation","Higher loadings of Pt single atoms and clusters over reducible metal oxides: application to C–O bond activation"]
["Pt1-I2-CO","geometric optimization of CO adsorbed on TiO2 catalyst with 1 Pt atom and 2 I atoms on surface ","Not available",null,"VASP","5.4.1","TiO2","Platinum, Iodine",101,"PBE","terrace","Pt_TiO2_for_C-O_bond_activation","Higher loadings of Pt single atoms and clusters over reducible metal oxides: application to C–O bond activation"]
["Pt1-O2-CO","geometric optimization of CO adsorbed on TiO2 catalyst with 1 oxidized Pt atom on surface ","Not available",null,"VASP","5.4.1","TiO2","Platinum",101,"PBE","terrace","Pt_TiO2_for_C-O_bond_activation","Higher loadings of Pt single atoms and clusters over reducible metal oxides: application to C–O bond activation"]
["Pt2-CO","geometric optimization of CO adsorbed on TiO2 catalyst with 2 Pt atoms on surface ","Not available",null,"VASP","5.4.1","TiO2","Platinum",101,"PBE","terrace","Pt_TiO2_for_C-O_bond_activation","Higher loadings of Pt single atoms and clusters over reducible metal oxides: application to C–O bond activation"]
["Pt2-I2-CO","geometric optimization of CO adsorbed on TiO2 catalyst with 2 Pt atoms and 2 I atoms on surface ","Not available",null,"VASP","5.4.1","TiO2","Platinum, Iodine",101,"PBE","terrace","Pt_TiO2_for_C-O_bond_activation","Higher loadings of Pt single atoms and clusters over reducible metal oxides: application to C–O bond activation"]
["Pt3-CO","geometric optimization of CO adsorbed on TiO2 catalyst with 3 Pt atoms on surface ","Not available",null,"VASP","5.4.1","TiO2","Platinum",101,"PBE","terrace","Pt_TiO2_for_C-O_bond_activation","Higher loadings of Pt single atoms and clusters over reducible metal oxides: application to C–O bond activation"]
["Pt3-I2-CO","geometric optimization of CO adsorbed on TiO2 catalyst with 3 Pt atoms and 2 I atoms on surface ","Not available",null,"VASP","5.4.1","TiO2","Platinum, Iodine",101,"PBE","terrace","Pt_TiO2_for_C-O_bond_activation","Higher loadings of Pt single atoms and clusters over reducible metal oxides: application to C–O bond activation"]
["Pt4-planar","geometric optimization of TiO2 catalyst with 4 Pt atoms on surface forming a planar complex","Not available",null,"VASP","5.4.1","TiO2","Platinum",101,"PBE","terrace","Pt_TiO2_for_C-O_bond_activation","Higher loadings of Pt single atoms and clusters over reducible metal oxides: application to C–O bond activation"]
["Pt4-pyramid","geometric optimization of TiO2 catalyst with 4 Pt atoms on surface forming a pyramid complex","Not available",null,"VASP","5.4.1","TiO2","Platinum",101,"PBE","terrace","Pt_TiO2_for_C-O_bond_activation","Higher loadings of Pt single atoms and clusters over reducible metal oxides: application to C–O bond activation"]
["Pt4-CO-pyramid","geometric optimization of CO adsorbed on TiO2 catalyst wih 4 Pt atoms on surface forming a pyramid complex","Not available",null,"VASP","5.4.1","TiO2","Platinum",101,"PBE","terrace","Pt_TiO2_for_C-O_bond_activation","Higher loadings of Pt single atoms and clusters over reducible metal oxides: application to C–O bond activation"]
["Pt4-I2-planar","geometric optimization of TiO2 catalyst with 4 Pt atoms and 2 I atoms on surface forming a planar complex","Not available",null,"VASP","5.4.1","TiO2","Platinum, Iodine",101,"PBE","terrace","Pt_TiO2_for_C-O_bond_activation","Higher loadings of Pt single atoms and clusters over reducible metal oxides: application to C–O bond activation"]
["Pt4-I2-pyramid","geometric optimization of TiO2 catalyst with 4 Pt atoms and 2 I atoms on surface forming a pyramid complex","Not available",null,"VASP","5.4.1","TiO2","Platinum, Iodine",101,"PBE","terrace","Pt_TiO2_for_C-O_bond_activation","Higher loadings of Pt single atoms and clusters over reducible metal oxides: application to C–O bond activation"]
["Pt4-I2-CO-planar","geometric optimization of CO adsorbed on TiO2 catalyst with 4 Pt atoms and 2 I atoms on surface forming a planar complex","Not available",null,"VASP","5.4.1","TiO2","Platinum, Iodine",101,"PBE","terrace","Pt_TiO2_for_C-O_bond_activation","Higher loadings of Pt single atoms and clusters over reducible metal oxides: application to C–O bond activation"]
["A-MF.log","Protonated Acetone and Methylfuran adduct","Not available",null,"Gaussian","g09d01","perfluorinated sulfonic acid resin(Aquivion PW79S)","Not available","Not available","M062X","Not available","Thiol-promoted_catalytic_synthesis","Thiol-promoted catalytic synthesis of high performance furan-containing lubricant base oils from biomass derived 2-alkylfurans and ketones"]
["A.log","Protonated acetone","Not available",null,"Gaussian","g09d01","perfluorinated sulfonic acid resin(Aquivion PW79S)","Not available","Not available","M062X","Not available","Thiol-promoted_catalytic_synthesis","Thiol-promoted catalytic synthesis of high performance furan-containing lubricant base oils from biomass derived 2-alkylfurans and ketones"]
["B.log","C-C bond formed in this intermediate between protonated acetone and methylfuran","Not available",null,"Gaussian","g09d01","perfluorinated sulfonic acid resin(Aquivion PW79S)","Not available","Not available","M062X","Not available","Thiol-promoted_catalytic_synthesis","Thiol-promoted catalytic synthesis of high performance furan-containing lubricant base oils from biomass derived 2-alkylfurans and ketones"]
["C.log","Product from dehydration of intermediate between protonated acetone and methylfuran","Not available",null,"Gaussian","g09d01","perfluorinated sulfonic acid resin(Aquivion PW79S)","Not available","Not available","M062X","Not available","Thiol-promoted_catalytic_synthesis","Thiol-promoted catalytic synthesis of high performance furan-containing lubricant base oils from biomass derived 2-alkylfurans and ketones"]
["TS1.log","Transition state for C-C coupling between Protonated Acetone and Methylfuran","Not available",null,"Gaussian","g09d01","perfluorinated sulfonic acid resin(Aquivion PW79S)","Not available","Not available","M062X","Not available","Thiol-promoted_catalytic_synthesis","Thiol-promoted catalytic synthesis of high performance furan-containing lubricant base oils from biomass derived 2-alkylfurans and ketones"]
["TS2-TM.log","Transition state for dehydration of  intermediate between protonated acetone and methylfuran via thiol","Not available",null,"Gaussian","g09d01","perfluorinated sulfonic acid resin(Aquivion PW79S)","Not available","Not available","M062X","Not available","Thiol-promoted_catalytic_synthesis","Thiol-promoted catalytic synthesis of high performance furan-containing lubricant base oils from biomass derived 2-alkylfurans and ketones"]
["TS2-WM.log","Transition state for dehydration of  intermediate between protonated acetone and methylfuran via water","Not available",null,"Gaussian","g09d01","perfluorinated sulfonic acid resin(Aquivion PW79S)","Not available","Not available","M062X","Not available","Thiol-promoted_catalytic_synthesis","Thiol-promoted catalytic synthesis of high performance furan-containing lubricant base oils from biomass derived 2-alkylfurans and ketones"]
["TS2.log","Transition state for dehydration of  intermediate between protonated acetone and methylfuran","Not available",null,"Gaussian","g09d01","perfluorinated sulfonic acid resin(Aquivion PW79S)","Not available","Not available","M062X","Not available","Thiol-promoted_catalytic_synthesis","Thiol-promoted catalytic synthesis of high performance furan-containing lubricant base oils from biomass derived 2-alkylfurans and ketones"]
["D-thiol.log","A thiol molecule is considered around  a weak complex of protonated acetone and Thiol","Not available",null,"Gaussian","g09d01","perfluorinated sulfonic acid resin(Aquivion PW79S)","1-propanethiol","Not available","M062X","Not available","Thiol-promoted_catalytic_synthesis","Thiol-promoted catalytic synthesis of high performance furan-containing lubricant base oils from biomass derived 2-alkylfurans and ketones"]
["D-water.log","A water molecule is considered around a weak complex of protonated acetone and Thiol","Not available",null,"Gaussian","g09d01","perfluorinated sulfonic acid resin(Aquivion PW79S)","1-propanethiol","Not available","M062X","Not available","Thiol-promoted_catalytic_synthesis","Thiol-promoted catalytic synthesis of high performance furan-containing lubricant base oils from biomass derived 2-alkylfurans and ketones"]
["D.log","Weak complex of protonated acetone and Thiol","Not available",null,"Gaussian","g09d01","perfluorinated sulfonic acid resin(Aquivion PW79S)","1-propanethiol","Not available","M062X","Not available","Thiol-promoted_catalytic_synthesis","Thiol-promoted catalytic synthesis of high performance furan-containing lubricant base oils from biomass derived 2-alkylfurans and ketones"]
["E.log","Thiolated Ketone intermediate","Not available",null,"Gaussian","g09d01","perfluorinated sulfonic acid resin(Aquivion PW79S)","1-propanethiol","Not available","M062X","Not available","Thiol-promoted_catalytic_synthesis","Thiol-promoted catalytic synthesis of high performance furan-containing lubricant base oils from biomass derived 2-alkylfurans and ketones"]
["F.log","C-C  bond formation to form intermediate between thiolated ketone and methyfuran","Not available",null,"Gaussian","g09d01","perfluorinated sulfonic acid resin(Aquivion PW79S)","1-propanethiol","Not available","M062X","Not available","Thiol-promoted_catalytic_synthesis","Thiol-promoted catalytic synthesis of high performance furan-containing lubricant base oils from biomass derived 2-alkylfurans and ketones"]
["TS3-TM.log","Transition state for thiolation of acetone via removal of water via thiol","Not available",null,"Gaussian","g09d01","perfluorinated sulfonic acid resin(Aquivion PW79S)","1-propanethiol","Not available","M062X","Not available","Thiol-promoted_catalytic_synthesis","Thiol-promoted catalytic synthesis of high performance furan-containing lubricant base oils from biomass derived 2-alkylfurans and ketones"]
["TS3-WM.log","Transition state for thiolation of acetone via removal of water via water","Not available",null,"Gaussian","g09d01","perfluorinated sulfonic acid resin(Aquivion PW79S)","1-propanethiol","Not available","M062X","Not available","Thiol-promoted_catalytic_synthesis","Thiol-promoted catalytic synthesis of high performance furan-containing lubricant base oils from biomass derived 2-alkylfurans and ketones"]
["TS3.log","Transition state for thiolation of acetone via removal of water","Not available",null,"Gaussian","g09d01","perfluorinated sulfonic acid resin(Aquivion PW79S)","1-propanethiol","Not available","M062X","Not available","Thiol-promoted_catalytic_synthesis","Thiol-promoted catalytic synthesis of high performance furan-containing lubricant base oils from biomass derived 2-alkylfurans and ketones"]
["TS4.log","Transition state for C-C coupling between thiolated ketone intermediate and methylfuran","Not available",null,"Gaussian","g09d01","perfluorinated sulfonic acid resin(Aquivion PW79S)","1-propanethiol","Not available","M062X","Not available","Thiol-promoted_catalytic_synthesis","Thiol-promoted catalytic synthesis of high performance furan-containing lubricant base oils from biomass derived 2-alkylfurans and ketones"]
["TS5-TM.log","Transition state for dethiolation of intermediate between thiolated ketone and methylfuran via thiol","Not available",null,"Gaussian","g09d01","perfluorinated sulfonic acid resin(Aquivion PW79S)","1-propanethiol","Not available","M062X","Not available","Thiol-promoted_catalytic_synthesis","Thiol-promoted catalytic synthesis of high performance furan-containing lubricant base oils from biomass derived 2-alkylfurans and ketones"]
["TS5-WM.log","Transition state for dethiolation of intermediate between thiolated ketone and methylfuran via water","Not available",null,"Gaussian","g09d01","perfluorinated sulfonic acid resin(Aquivion PW79S)","1-propanethiol","Not available","M062X","Not available","Thiol-promoted_catalytic_synthesis","Thiol-promoted catalytic synthesis of high performance furan-containing lubricant base oils from biomass derived 2-alkylfurans and ketones"]
["TS5.log","Transition state for dethiolation of intermediate between thiolated ketone and methylfuran","Not available",null,"Gaussian","g09d01","perfluorinated sulfonic acid resin(Aquivion PW79S)","1-propanethiol","Not available","M062X","Not available","Thiol-promoted_catalytic_synthesis","Thiol-promoted catalytic synthesis of high performance furan-containing lubricant base oils from biomass derived 2-alkylfurans and ketones"]
["Silver ","silver bulk catalyst","[Ag]","Ag","VASP","5.4.1","Ag","Not available","Not available","RPBE","Not available","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["Gold","gold bulk catalyst","[Au]","Au","VASP","5.4.1","Au","Not available","Not available","RPBE","Not available","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["Copper","copper bulk catalyst","[Cu]","Cu","VASP","5.4.1","Cu","Not available","Not available","RPBE","Not available","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["Iridium","iridium bulk catalyst","[Ir]","Ir","VASP","5.4.1","Ir ","Not available","Not available","RPBE","Not available","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["Nickel","nickel bulk catalyst","[Ni]","Ni","VASP","5.4.1","Ni","Not available","Not available","RPBE","Not available","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["Palladium","palladium bulk catalyst","[Pd]","Pd","VASP","5.4.1","Pd","Not available","Not available","RPBE","Not available","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["Platinum","platinum bulk catalyst","[Pt]","Pt","VASP","5.4.1","Pt","Not available","Not available","RPBE","Not available","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["Rhodium","rhodium bulk catalyst","[Rh]","Rh","VASP","5.4.1","Rh","Not available","Not available","RPBE","Not available","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["Methane","methane gas phase","C","CH4","VASP","5.4.1","Not available","Not available","Not available","RPBE","Not available","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["Hydrogen","hydrogen gas phase","[HH]","H2","VASP","5.4.1","Not available","Not available","Not available","RPBE","Not available","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["Water","water gas phase","O","H2O","VASP","5.4.1","Not available","Not available","Not available","RPBE","Not available","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["Ammonia","ammonia gas phase","N","H3N","VASP","5.4.1","Not available","Not available","Not available","RPBE","Not available","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH2 dehydrogenation transition state","Transition state from CH2 to CH + H on Ag111 surface","Not available",null,"VASP","5.4.1","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH2 dehydrogenation transition state","Transition state from CH2 to CH + H on Au111 surface","Not available",null,"VASP","5.4.1","Au","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH2 dehydrogenation transition state","Transition state from CH2 to CH + H on Cu111 surface","Not available",null,"VASP","5.4.1","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH2 dehydrogenation transition state","Transition state from CH2 to CH + H on Ir111 surface","Not available",null,"VASP","5.4.1","Ir ","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH2 dehydrogenation transition state","Transition state from CH2 to CH + H on Ni111 surface","Not available",null,"VASP","5.4.1","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH2 dehydrogenation transition state","Transition state from CH2 to CH + H on Pd111 surface","Not available",null,"VASP","5.4.1","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH2 dehydrogenation transition state","Transition state from CH2 to CH + H on Pt111 surface","Not available",null,"VASP","5.4.1","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH2 dehydrogenation transition state","Transition state from CH2 to CH + H on Rh111 surface","Not available",null,"VASP","5.4.1","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH3 dehydrogenation transition state","Transition state from CH3 to CH2 + H on Ag111 surface","Not available",null,"VASP","5.4.1","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH3 dehydrogenation transition state","Transition state from CH3 to CH2 + H on Au111 surface","Not available",null,"VASP","5.4.1","Au","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH3 dehydrogenation transition state","Transition state from CH3 to CH2 + H on Cu111 surface","Not available",null,"VASP","5.4.1","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH3 dehydrogenation transition state","Transition state from CH3 to CH2 + H on Ni111 surface","Not available",null,"VASP","5.4.1","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH3 dehydrogenation transition state","Transition state from CH3 to CH2 + H on Pd111 surface","Not available",null,"VASP","5.4.1","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH3 dehydrogenation transition state","Transition state from CH3 to CH2 + H on Pt111 surface","Not available",null,"VASP","5.4.1","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH3 dehydrogenation transition state","Transition state from CH3 to CH2 + H on Rh111 surface","Not available",null,"VASP","5.4.1","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH4 dehydrogenation transition state","Transition state from CH4 to CH3 + H on Ag111 surface","Not available",null,"VASP","5.4.1","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH4 dehydrogenation transition state","Transition state from CH4 to CH3 + H on Au111 surface","Not available",null,"VASP","5.4.1","Au","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH4 dehydrogenation transition state","Transition state from CH4 to CH3 + H on Cu111 surface","Not available",null,"VASP","5.4.1","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH4 dehydrogenation transition state","Transition state from CH4 to CH3 + H on Ir111 surface","Not available",null,"VASP","5.4.1","Ir ","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH4 dehydrogenation transition state","Transition state from CH4 to CH3 + H on Ni111 surface","Not available",null,"VASP","5.4.1","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH4 dehydrogenation transition state","Transition state from CH4 to CH3 + H on Pd111 surface","Not available",null,"VASP","5.4.1","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH4 dehydrogenation transition state","Transition state from CH4 to CH3 + H on Pt111 surface","Not available",null,"VASP","5.4.1","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH4 dehydrogenation transition state","Transition state from CH4 to CH3 + H on Rh111 surface","Not available",null,"VASP","5.4.1","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH dehydrogenation transition state","Transition state from CH to C + H on Ag111 surface","Not available",null,"VASP","5.4.1","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH dehydrogenation transition state","Transition state from CH to C + H on Au111 surface","Not available",null,"VASP","5.4.1","Au","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH dehydrogenation transition state","Transition state from CH to C + H on Cu111 surface","Not available",null,"VASP","5.4.1","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH dehydrogenation transition state","Transition state from CH to C + H on Ir111 surface","Not available",null,"VASP","5.4.1","Ir ","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH dehydrogenation transition state","Transition state from CH to C + H on Ni111 surface","Not available",null,"VASP","5.4.1","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH dehydrogenation transition state","Transition state from CH to C + H on Pd111 surface","Not available",null,"VASP","5.4.1","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH dehydrogenation transition state","Transition state from CH to C + H on Pt111 surface","Not available",null,"VASP","5.4.1","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH dehydrogenation transition state","Transition state from CH to C + H on Rh111 surface","Not available",null,"VASP","5.4.1","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH2 dehydrogenation transition state","Transition state from NH2 to NH + H on Ag111 surface","Not available",null,"VASP","5.4.1","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH2 dehydrogenation transition state","Transition state from NH2 to NH + H on Au111 surface","Not available",null,"VASP","5.4.1","Au","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH2 dehydrogenation transition state","Transition state from NH2 to NH + H on Cu111 surface","Not available",null,"VASP","5.4.1","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH2 dehydrogenation transition state","Transition state from NH2 to NH + H on Ir111 surface","Not available",null,"VASP","5.4.1","Ir ","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH2 dehydrogenation transition state","Transition state from NH2 to NH + H on Ni111 surface","Not available",null,"VASP","5.4.1","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH2 dehydrogenation transition state","Transition state from NH2 to NH + H on Pd111 surface","Not available",null,"VASP","5.4.1","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH2 dehydrogenation transition state","Transition state from NH2 to NH + H on Pt111 surface","Not available",null,"VASP","5.4.1","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH2 dehydrogenation transition state","Transition state from NH2 to NH + H on Rh111 surface","Not available",null,"VASP","5.4.1","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH3 dehydrogenation transition state","Transition state from NH3 to NH2 + H on Au111 surface","Not available",null,"VASP","5.4.1","Au","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH3 dehydrogenation transition state","Transition state from NH3 to NH2 + H on Ir111 surface","Not available",null,"VASP","5.4.1","Ir ","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH3 dehydrogenation transition state","Transition state from NH3 to NH2 + H on Ni111 surface","Not available",null,"VASP","5.4.1","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH3 dehydrogenation transition state","Transition state from NH3 to NH2 + H on Pd111 surface","Not available",null,"VASP","5.4.1","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH3 dehydrogenation transition state","Transition state from NH3 to NH2 + H on Pt111 surface","Not available",null,"VASP","5.4.1","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH3 dehydrogenation transition state","Transition state from NH3 to NH2 + H on Rh111 surface","Not available",null,"VASP","5.4.1","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH dehydrogenation transition state","Transition state from NH to N + H on Ag111 surface","Not available",null,"VASP","5.4.1","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH dehydrogenation transition state","Transition state from NH to N + H on Au111 surface","Not available",null,"VASP","5.4.1","Au","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH dehydrogenation transition state","Transition state from NH to N + H on Cu111 surface","Not available",null,"VASP","5.4.1","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH dehydrogenation transition state","Transition state from NH to N + H on Ir111 surface","Not available",null,"VASP","5.4.1","Ir ","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH dehydrogenation transition state","Transition state from NH to N + H on Ni111 surface","Not available",null,"VASP","5.4.1","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH dehydrogenation transition state","Transition state from NH to N + H on Pd111 surface","Not available",null,"VASP","5.4.1","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH dehydrogenation transition state","Transition state from NH to N + H on Pt111 surface","Not available",null,"VASP","5.4.1","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH dehydrogenation transition state","Transition state from NH to N + H on Rh111 surface","Not available",null,"VASP","5.4.1","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H2O dehydrogenation transition state","Transition state from H2O to OH + H on Ag111 surface","Not available",null,"VASP","5.4.1","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H2O dehydrogenation transition state","Transition state from H2O to OH + H on Au111 surface","Not available",null,"VASP","5.4.1","Au","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H2O dehydrogenation transition state","Transition state from H2O to OH + H on Cu111 surface","Not available",null,"VASP","5.4.1","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H2O dehydrogenation transition state","Transition state from H2O to OH + H on Ir111 surface","Not available",null,"VASP","5.4.1","Ir ","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H2O dehydrogenation transition state","Transition state from H2O to OH + H on Ni111 surface","Not available",null,"VASP","5.4.1","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H2O dehydrogenation transition state","Transition state from H2O to OH + H on Pd111 surface","Not available",null,"VASP","5.4.1","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H2O dehydrogenation transition state","Transition state from H2O to OH + H on Pt111 surface","Not available",null,"VASP","5.4.1","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H2O dehydrogenation transition state","Transition state from H2O to OH + H on Rh111 surface","Not available",null,"VASP","5.4.1","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["OH dehydrogenation transition state","Transition state from OH to O + H on Ag111 surface","Not available",null,"VASP","5.4.1","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["OH dehydrogenation transition state","Transition state from OH to O + H on Au111 surface","Not available",null,"VASP","5.4.1","Au","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["OH dehydrogenation transition state","Transition state from OH to O + H on Cu111 surface","Not available",null,"VASP","5.4.1","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["OH dehydrogenation transition state","Transition state from OH to O + H on Ir111 surface","Not available",null,"VASP","5.4.1","Ir ","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["OH dehydrogenation transition state","Transition state from OH to O + H on Ni111 surface","Not available",null,"VASP","5.4.1","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["OH dehydrogenation transition state","Transition state from OH to O + H on Pd111 surface","Not available",null,"VASP","5.4.1","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["OH dehydrogenation transition state","Transition state from OH to O + H on Pt111 surface","Not available",null,"VASP","5.4.1","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["OH dehydrogenation transition state","Transition state from OH to O + H on Rh111 surface","Not available",null,"VASP","5.4.1","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH2 adsorbate","CH2 adsorbed on Ag111","Not available",null,"VASP","5.4.1","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH2 adsorbate","CH2 adsorbed on Au111","Not available",null,"VASP","5.4.1","Au","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH2 adsorbate","CH2 adsorbed on Cu111","Not available",null,"VASP","5.4.1","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH2 adsorbate","CH2 adsorbed on Ir111","Not available",null,"VASP","5.4.1","Ir ","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH2 adsorbate","CH2 adsorbed on Ni111","Not available",null,"VASP","5.4.1","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH2 adsorbate","CH2 adsorbed on Pd111","Not available",null,"VASP","5.4.1","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH2 adsorbate","CH2 adsorbed on Pt111","Not available",null,"VASP","5.4.1","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH2 adsorbate","CH2 adsorbed on Rh111","Not available",null,"VASP","5.4.1","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH3 adsorbate","CH3 adsorbed on Ag111","Not available",null,"VASP","5.4.1","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH3 adsorbate","CH3 adsorbed on Au111","Not available",null,"VASP","5.4.1","Au","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH3 adsorbate","CH3 adsorbed on Cu111","Not available",null,"VASP","5.4.1","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH3 adsorbate","CH3 adsorbed on Ir111","Not available",null,"VASP","5.4.1","Ir ","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH3 adsorbate","CH3 adsorbed on Ni111","Not available",null,"VASP","5.4.1","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH3 adsorbate","CH3 adsorbed on Pd111","Not available",null,"VASP","5.4.1","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH3 adsorbate","CH3 adsorbed on Pt111","Not available",null,"VASP","5.4.1","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH3 adsorbate","CH3 adsorbed on Rh111","Not available",null,"VASP","5.4.1","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH4 adsorbate","CH4 adsorbed on Ag111","Not available",null,"VASP","5.4.1","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH4 adsorbate","CH4 adsorbed on Au111","Not available",null,"VASP","5.4.1","Au","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH4 adsorbate","CH4 adsorbed on Cu111","Not available",null,"VASP","5.4.1","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH4 adsorbate","CH4 adsorbed on Ir111","Not available",null,"VASP","5.4.1","Ir ","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH4 adsorbate","CH4 adsorbed on Ir111 freqeuncy calculation","Not available",null,"VASP","5.4.1","Ir ","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH4 adsorbate","CH4 adsorbed on Ni111","Not available",null,"VASP","5.4.1","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH4 adsorbate","CH4 adsorbed on Pd111","Not available",null,"VASP","5.4.1","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH4 adsorbate","CH4 adsorbed on Pt111","Not available",null,"VASP","5.4.1","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH4 adsorbate","CH4 adsorbed on Pt111 frequency calculation","Not available",null,"VASP","5.4.1","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH4 adsorbate","CH4 adsorbed on Rh111","Not available",null,"VASP","5.4.1","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH adsorbate","CH adsorbed on Ag111","Not available",null,"VASP","5.4.1","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH adsorbate","CH adsorbed on Au111","Not available",null,"VASP","5.4.1","Au","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH adsorbate","CH adsorbed on Cu111","Not available",null,"VASP","5.4.1","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH adsorbate","CH adsorbed on Ir111","Not available",null,"VASP","5.4.1","Ir ","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH adsorbate","CH adsorbed on Ni111","Not available",null,"VASP","5.4.1","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH adsorbate","CH adsorbed on Pd111","Not available",null,"VASP","5.4.1","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH adsorbate","CH adsorbed on Pt111","Not available",null,"VASP","5.4.1","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["CH adsorbate","CH adsorbed on Rh111","Not available",null,"VASP","5.4.1","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["C adsorbate","C adsorbed on Ag111","Not available",null,"VASP","5.4.1","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["C adsorbate","C adsorbed on Au111","Not available",null,"VASP","5.4.1","Au","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["C adsorbate","C adsorbed on Cu111","Not available",null,"VASP","5.4.1","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["C adsorbate","C adsorbed on Ir111","Not available",null,"VASP","5.4.1","Ir ","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["C adsorbate","C adsorbed on Ni111","Not available",null,"VASP","5.4.1","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["C adsorbate","C adsorbed on Pd111","Not available",null,"VASP","5.4.1","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["C adsorbate","C adsorbed on Pt111","Not available",null,"VASP","5.4.1","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["C adsorbate","C adsorbed on Rh111","Not available",null,"VASP","5.4.1","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Ag111 atop site","Not available",null,"VASP","5.4.1","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Ag111  bridge site","Not available",null,"VASP","5.4.1","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Ag111 fcc site","Not available",null,"VASP","5.4.1","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Ag111 hcp site","Not available",null,"VASP","5.4.1","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Au111 atop site","Not available",null,"VASP","5.4.1","Au","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Au111 bridge site","Not available",null,"VASP","5.4.1","Au","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Au111 fcc site","Not available",null,"VASP","5.4.1","Au","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Au111 hcp site","Not available",null,"VASP","5.4.1","Au","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Cu111 atop site","Not available",null,"VASP","5.4.1","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Cu111 bridge site","Not available",null,"VASP","5.4.1","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Cu111 fcc site","Not available",null,"VASP","5.4.1","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Cu111 hcp site","Not available",null,"VASP","5.4.1","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Ir111 atop site","Not available",null,"VASP","5.4.1","Ir ","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Ir111 bridge site","Not available",null,"VASP","5.4.1","Ir ","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Ir111 fcc site","Not available",null,"VASP","5.4.1","Ir ","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Ir111 hcp site","Not available",null,"VASP","5.4.1","Ir ","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Ni111 atop site","Not available",null,"VASP","5.4.1","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Ni111 bridge site","Not available",null,"VASP","5.4.1","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Ni111 fcc site","Not available",null,"VASP","5.4.1","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Ni111 hcp site","Not available",null,"VASP","5.4.1","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Pd111 atop site","Not available",null,"VASP","5.4.1","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Pd111 bridge site","Not available",null,"VASP","5.4.1","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Pd111 fcc site","Not available",null,"VASP","5.4.1","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Pd111 hcp site","Not available",null,"VASP","5.4.1","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Pt111 atop site","Not available",null,"VASP","5.4.1","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Pt111 bridge site","Not available",null,"VASP","5.4.1","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Pt111 fcc site","Not available",null,"VASP","5.4.1","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Pt111 hcp site","Not available",null,"VASP","5.4.1","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Rh111 atop site","Not available",null,"VASP","5.4.1","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Rh111 bridge site","Not available",null,"VASP","5.4.1","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Rh111 fcc site","Not available",null,"VASP","5.4.1","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H adsorbate","H adsorbed on Rh111 hcp site","Not available",null,"VASP","5.4.1","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH2 adsorbate","NH2 adsorbed on Ag111","Not available",null,"VASP","5.4.1","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH2 adsorbate","NH2 adsorbed on Au111","Not available",null,"VASP","5.4.1","Au","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH2 adsorbate","NH2 adsorbed on Cu111","Not available",null,"VASP","5.4.1","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH2 adsorbate","NH2 adsorbed on Ir111","Not available",null,"VASP","5.4.1","Ir ","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH2 adsorbate","NH2 adsorbed on Ni111","Not available",null,"VASP","5.4.1","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH2 adsorbate","NH2 adsorbed on Pd111","Not available",null,"VASP","5.4.1","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH2 adsorbate","NH2 adsorbed on Pt111","Not available",null,"VASP","5.4.1","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH2 adsorbate","NH2 adsorbed on Rh111","Not available",null,"VASP","5.4.1","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH3 adsorbate","NH3 adsorbed on Ag111","Not available",null,"VASP","5.4.1","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH3 adsorbate","NH3 adsorbed on Au111","Not available",null,"VASP","5.4.1","Au","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH3 adsorbate","NH3 adsorbed on Cu111","Not available",null,"VASP","5.4.1","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH3 adsorbate","NH3 adsorbed on Ir111","Not available",null,"VASP","5.4.1","Ir ","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH3 adsorbate","NH3 adsorbed on Ni111","Not available",null,"VASP","5.4.1","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH3 adsorbate","NH3 adsorbed on Pd111","Not available",null,"VASP","5.4.1","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH3 adsorbate","NH3 adsorbed on Pt111","Not available",null,"VASP","5.4.1","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH3 adsorbate","NH3 adsorbed on Rh111","Not available",null,"VASP","5.4.1","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH adsorbate","NH adsorbed on Ag111","Not available",null,"VASP","5.4.1","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH adsorbate","NH adsorbed on Au111","Not available",null,"VASP","5.4.1","Au","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH adsorbate","NH adsorbed on Cu111","Not available",null,"VASP","5.4.1","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH adsorbate","NH adsorbed on Ir111","Not available",null,"VASP","5.4.1","Ir ","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH adsorbate","NH adsorbed on Ni111","Not available",null,"VASP","5.4.1","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH adsorbate","NH adsorbed on Pd111","Not available",null,"VASP","5.4.1","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH adsorbate","NH adsorbed on Pt111","Not available",null,"VASP","5.4.1","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["NH adsorbate","NH adsorbed on Rh111","Not available",null,"VASP","5.4.1","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["N adsorbate","N adsorbed on Ag111","Not available",null,"VASP","5.4.1","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["N adsorbate","N adsorbed on Au111","Not available",null,"VASP","5.4.1","Au","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["N adsorbate","N adsorbed on Cu111","Not available",null,"VASP","5.4.1","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["N adsorbate","N adsorbed on Ir111","Not available",null,"VASP","5.4.1","Ir ","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["N adsorbate","N adsorbed on Ni111","Not available",null,"VASP","5.4.1","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["N adsorbate","N adsorbed on Pd111","Not available",null,"VASP","5.4.1","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["N adsorbate","N adsorbed on Pt111 ","Not available",null,"VASP","5.4.1","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["N adsorbate","N adsorbed on Rh111","Not available",null,"VASP","5.4.1","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H2O adsorbate","H2O adsorbed on Ag111","Not available",null,"VASP","5.4.1","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H2O adsorbate","H2O adsorbed on Au111","Not available",null,"VASP","5.4.1","Au","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H2O adsorbate","H2O adsorbed on Cu111","Not available",null,"VASP","5.4.1","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H2O adsorbate","H2O adsorbed on Ir111","Not available",null,"VASP","5.4.1","Ir ","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H2O adsorbate","H2O adsorbed on Ni111","Not available",null,"VASP","5.4.1","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H2O adsorbate","H2O adsorbed on Pd111","Not available",null,"VASP","5.4.1","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H2O adsorbate","H2O adsorbed on Pt111","Not available",null,"VASP","5.4.1","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["H2O adsorbate","H2O adsorbed on Rh111","Not available",null,"VASP","5.4.1","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["OH adsorbate","OH adsorbed on Ag111","Not available",null,"VASP","5.4.1","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["OH adsorbate","OH adsorbed on Au111","Not available",null,"VASP","5.4.1","Au","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["OH adsorbate","OH adsorbed on Cu111","Not available",null,"VASP","5.4.1","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["OH adsorbate","OH adsorbed on Ir111","Not available",null,"VASP","5.4.1","Ir ","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["OH adsorbate","OH adsorbed on Ni111","Not available",null,"VASP","5.4.1","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["OH adsorbate","OH adsorbed on Pd111","Not available",null,"VASP","5.4.1","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["OH adsorbate","OH adsorbed on Pt111","Not available",null,"VASP","5.4.1","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["OH adsorbate","OH adsorbed on Rh111","Not available",null,"VASP","5.4.1","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["O adsorbate","O adsorbed on Ag111","Not available",null,"VASP","5.4.1","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["O adsorbate","O adsorbed on Au111","Not available",null,"VASP","5.4.1","Au","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["O adsorbate","O adsorbed on Cu111","Not available",null,"VASP","5.4.1","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["O adsorbate","O adsorbed on Ir111","Not available",null,"VASP","5.4.1","Ir ","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["O adsorbate","O adsorbed on Ni111","Not available",null,"VASP","5.4.1","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["O adsorbate","O adsorbed on Pd111","Not available",null,"VASP","5.4.1","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["O adsorbate","O adsorbed on Pt111","Not available",null,"VASP","5.4.1","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["O adsorbate","O adsorbed on Rh111","Not available",null,"VASP","5.4.1","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations"]
["Ag(B)","silver bulk catalyst","[Ag]","Ag","VASP, ASE","5.4.1, 3.17.0","Ag","Not available","Not available","RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["Au(B)","gold bulk catalyst","[Au]","Au","VASP, ASE","5.4.1, 3.17.0","Au","Not available","Not available","RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["Cu(B)","copper bulk catalyst","[Cu]","Cu","VASP, ASE","5.4.1, 3.17.0","Cu","Not available","Not available","RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["Ir(B)","iridium bulk catalyst","[Ir]","Ir","VASP, ASE","5.4.1, 3.17.0","Ir","Not available","Not available","RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["Ni(B)","nickel bulk catalyst","[Ni]","Ni","VASP, ASE","5.4.1, 3.17.0","Ni","Not available","Not available","RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["Pd(B)","palladium bulk catalyst","[Pd]","Pd","VASP, ASE","5.4.1, 3.17.0","Pd","Not available","Not available","RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["Pt(B)","platinum bulk catalyst","[Pt]","Pt","VASP, ASE","5.4.1, 3.17.0","Pt","Not available","Not available","RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["Rh(B)","rhodium bulk catalyst","[Rh]","Rh","VASP, ASE","5.4.1, 3.17.0","Rh","Not available","Not available","RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["C(G)","C / gas phase ","[C]","CH4","VASP, ASE","5.4.1, 3.17.0","Not available","Not available","Not available","RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(G)","CH / gas phase ","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Not available","Not available","Not available","RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH2(G)","CH2/ gas phase ","[CH2]","CH4","VASP, ASE","5.4.1, 3.17.0","Not available","Not available","Not available","RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH3(G)","CH3 / gas phase ","[CH3]","CH4","VASP, ASE","5.4.1, 3.17.0","Not available","Not available","Not available","RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["N(G)","N / gas phase","[N]","H3N","VASP, ASE","5.4.1, 3.17.0","Not available","Not available","Not available","RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(G)","NH / gas phase","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Not available","Not available","Not available","RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH2(G)","NH2 / gas phase","[NH2]","H3N","VASP, ASE","5.4.1, 3.17.0","Not available","Not available","Not available","RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["O(G)","O / gas phase","[O]","H2O","VASP, ASE","5.4.1, 3.17.0","Not available","Not available","Not available","RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["OH(G)","OH / gas phase","[OH]","H2O","VASP, ASE","5.4.1, 3.17.0","Not available","Not available","Not available","RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["C(S)","carbon diffusion on silver (111) / transition state","[C]","CH4","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["C(S)","carbon diffusion on gold (111) / transition state","[C]","CH4","VASP, ASE","5.4.1, 3.17.0","Au","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["C(S)","carbon diffusion on iridium (111) / transition state","[C]","CH4","VASP, ASE","5.4.1, 3.17.0","Ir","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["C(S)","carbon diffusion on nickel (111) / transition state","[C]","CH4","VASP, ASE","5.4.1, 3.17.0","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["C(S)","carbon diffusion on palladium (111) / transition state","[C]","CH4","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["C(S)","carbon diffusion on platinum (111) / transition state","[C]","CH4","VASP, ASE","5.4.1, 3.17.0","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["C(S)","carbon diffusion on rhodium (111) / transition state","[C]","CH4","VASP, ASE","5.4.1, 3.17.0","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH diffusion on silver (100) / transition state","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH diffusion on copper (100) / transition state","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Cu","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH diffusion on nickel (100) / transition state","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Ni ","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH diffusion on palladium (100) / transition state","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH diffusion on silver (111) / transition state","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH diffusion on gold (111) / transition state","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Au","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH diffusion on rhodium (111) / transition state","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH diffusion on iridium (111) / transition state","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Ir","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH diffusion on nickel (111) / transition state","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH diffusion on palladium (111) / transition state","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH diffusion on platinum (111) / transition state","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH diffusion on rhodium (111) / transition state","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH2(S)","CH2 diffusion on silver (111) / transition state","[CH2]","CH4","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH2(S)","CH2 diffusion on gold (111) / transition state","[CH2]","CH4","VASP, ASE","5.4.1, 3.17.0","Au","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH2(S)","CH2 diffusion on rhodium (111) / transition state","[CH2]","CH4","VASP, ASE","5.4.1, 3.17.0","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH2(S)","CH2 diffusion on iridium (111) / transition state","[CH2]","CH4","VASP, ASE","5.4.1, 3.17.0","Ir","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH2(S)","CH2 diffusion on nickel (111) / transition state","[CH2]","CH4","VASP, ASE","5.4.1, 3.17.0","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH2(S)","CH2 diffusion on palladium (111) / transition state","[CH2]","CH4","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH2(S)","CH2 diffusion on platinum (111) / transition state","[CH2]","CH4","VASP, ASE","5.4.1, 3.17.0","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH2(S)","CH2 diffusion on rhodium (111) / transition state","[CH2]","CH4","VASP, ASE","5.4.1, 3.17.0","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH3(S)","CH3 diffusion on silver (111) / transition state","[CH3]","CH4","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH3(S)","CH3 diffusion on gold (111) / transition state","[CH3]","CH4","VASP, ASE","5.4.1, 3.17.0","Au","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH3(S)","CH3 diffusion on rhodium (111) / transition state","[CH3]","CH4","VASP, ASE","5.4.1, 3.17.0","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH3(S)","CH3 diffusion on iridium (111) / transition state","[CH3]","CH4","VASP, ASE","5.4.1, 3.17.0","Ir","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH3(S)","CH3 diffusion on nickel (111) / transition state","[CH3]","CH4","VASP, ASE","5.4.1, 3.17.0","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH3(S)","CH3 diffusion on palladium (111) / transition state","[CH3]","CH4","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH3(S)","CH3 diffusion on platinum (111) / transition state","[CH3]","CH4","VASP, ASE","5.4.1, 3.17.0","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH3(S)","CH3 diffusion on rhodium (111) / transition state","[CH3]","CH4","VASP, ASE","5.4.1, 3.17.0","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["N(S)","nitrogen diffusion on silver (111) / transition state","[N]","H3N","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["N(S)","nitrogen diffusion on gold (111) / transition state","[N]","H3N","VASP, ASE","5.4.1, 3.17.0","Au","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["N(S)","nitrogen diffusion on copper (111) / transition state","[N]","H3N","VASP, ASE","5.4.1, 3.17.0","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["N(S)","nitrogen diffusion on iridium (111) / transition state","[N]","H3N","VASP, ASE","5.4.1, 3.17.0","Ir","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["N(S)","nitrogen diffusion on nickel (111) / transition state","[N]","H3N","VASP, ASE","5.4.1, 3.17.0","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["N(S)","nitrogen diffusion on palladium (111) / transition state","[N]","H3N","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["N(S)","nitrogen diffusion on platinum (111) / transition state","[N]","H3N","VASP, ASE","5.4.1, 3.17.0","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["N(S)","nitrogen diffusion on rhodium (111) / transition state","[N]","H3N","VASP, ASE","5.4.1, 3.17.0","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH diffusion on silver (100) / transition state","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH diffusion on gold (100) / transition state","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Au","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH diffusion on copper (100) / transition state","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Cu","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH diffusion on iridium (100) / transition state","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Ir","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH diffusion on nickel (100) / transition state","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Ni","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH diffusion on palladium (100) / transition state","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH diffusion on platinum (100) / transition state","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Pt","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH diffusion on rhodium (100) / transition state","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Rh","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH diffusion on silver (111) / transition state","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH diffusion on gold (111) / transition state","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Au","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH diffusion on copper (111) / transition state","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH diffusion on iridium (111) / transition state","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Ir","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH diffusion on nickel (111) / transition state","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH diffusion on palladium (111) / transition state","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH diffusion on platinum (111) / transition state","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH diffusion on rhodium (111) / transition state","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH2(S)","NH2 diffusion on silver (111) / transition state","[NH2]","H3N","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH2(S)","NH2 diffusion on gold (111) / transition state","[NH2]","H3N","VASP, ASE","5.4.1, 3.17.0","Au","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH2(S)","NH2 diffusion on copper (111) / transition state","[NH2]","H3N","VASP, ASE","5.4.1, 3.17.0","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH2(S)","NH2 diffusion on iridium (111) / transition state","[NH2]","H3N","VASP, ASE","5.4.1, 3.17.0","Ir","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH2(S)","NH2 diffusion on nickel (111) / transition state","[NH2]","H3N","VASP, ASE","5.4.1, 3.17.0","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH2(S)","NH2 diffusion on palladium (111) / transition state","[NH2]","H3N","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH2(S)","NH2 diffusion on platinum (111) / transition state","[NH2]","H3N","VASP, ASE","5.4.1, 3.17.0","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH2(S)","NH2 diffusion on rhodium (111) / transition state","[NH2]","H3N","VASP, ASE","5.4.1, 3.17.0","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["O(S)","oxygen diffusion on silver (111) / transition state","[O]","H2O","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["O(S)","oxygen diffusion on gold (111) / transition state","[O]","H2O","VASP, ASE","5.4.1, 3.17.0","Au","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["O(S)","oxygen diffusion on copper (111) / transition state","[O]","H2O","VASP, ASE","5.4.1, 3.17.0","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["O(S)","oxygen diffusion on iridium (111) / transition state","[O]","H2O","VASP, ASE","5.4.1, 3.17.0","Ir","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["O(S)","oxygen diffusion on nickel (111) / transition state","[O]","H2O","VASP, ASE","5.4.1, 3.17.0","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["O(S)","oxygen diffusion on palladium (111) / transition state","[O]","H2O","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["O(S)","oxygen diffusion on platinum (111) / transition state","[O]","H2O","VASP, ASE","5.4.1, 3.17.0","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["O(S)","oxygen diffusion on rhodium (111) / transition state","[O]","H2O","VASP, ASE","5.4.1, 3.17.0","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["OH(S)","OH diffusion on silver (100) / transition state","[OH]","H2O","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["OH(S)","OH diffusion on gold (100) / transition state","[OH]","H2O","VASP, ASE","5.4.1, 3.17.0","Au","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["OH(S)","OH diffusion on copper (100) / transition state","[OH]","H2O","VASP, ASE","5.4.1, 3.17.0","Cu","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["OH(S)","OH diffusion on nickel (100) / transition state","[OH]","H2O","VASP, ASE","5.4.1, 3.17.0","Ni","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["OH(S)","OH diffusion on palladium (100) / transition state","[OH]","H2O","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["OH(S)","OH diffusion on rhodium (100) / transition state","[OH]","H2O","VASP, ASE","5.4.1, 3.17.0","Rh","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["OH(S)","OH diffusion on silver (111) / transition state","[OH]","H2O","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["OH(S)","OH diffusion on gold (111) / transition state","[OH]","H2O","VASP, ASE","5.4.1, 3.17.0","Au","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["OH(S)","OH diffusion on copper (111) / transition state","[OH]","H2O","VASP, ASE","5.4.1, 3.17.0","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["OH(S)","OH diffusion on nickel (111) / transition state","[OH]","H2O","VASP, ASE","5.4.1, 3.17.0","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["OH(S)","OH diffusion on palladium (111) / transition state","[OH]","H2O","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["OH(S)","OH diffusion on rhodium (111) / transition state","[OH]","H2O","VASP, ASE","5.4.1, 3.17.0","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["C(S)","carbon on silver (fcc111) / adsorbed","[C]","CH4","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["C(S)","carbon on gold (fcc111) / adsorbed","[C]","CH4","VASP, ASE","5.4.1, 3.17.0","Au","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["C(S)","carbon on copper (fcc111) / adsorbed","[C]","CH4","VASP, ASE","5.4.1, 3.17.0","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["C(S)","carbon on iridium (fcc111) / adsorbed","[C]","CH4","VASP, ASE","5.4.1, 3.17.0","Ir","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["C(S)","carbon on nickel (fcc111) / adsorbed","[C]","CH4","VASP, ASE","5.4.1, 3.17.0","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["C(S)","carbon on palladium (fcc111) / adsorbed","[C]","CH4","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["C(S)","carbon on platinum (fcc111) / adsorbed","[C]","CH4","VASP, ASE","5.4.1, 3.17.0","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["C(S)","carbon on rhodium (fcc111) / adsorbed","[C]","CH4","VASP, ASE","5.4.1, 3.17.0","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["C(S)","carbon on silver (hcp111) / adsorbed","[C]","CH4","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["C(S)","carbon on gold (hcp111) / adsorbed","[C]","CH4","VASP, ASE","5.4.1, 3.17.0","Au","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["C(S)","carbon on copper (hcp111) / adsorbed","[C]","CH4","VASP, ASE","5.4.1, 3.17.0","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["C(S)","carbon on iridium (hcp111) / adsorbed","[C]","CH4","VASP, ASE","5.4.1, 3.17.0","Ir","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["C(S)","carbon on nickel (hcp111) / adsorbed","[C]","CH4","VASP, ASE","5.4.1, 3.17.0","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["C(S)","carbon on palladium (hcp111) / adsorbed","[C]","CH4","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["C(S)","carbon on platinum (hcp111) / adsorbed","[C]","CH4","VASP, ASE","5.4.1, 3.17.0","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["C(S)","carbon on rhodium (hcp111) / adsorbed","[C]","CH4","VASP, ASE","5.4.1, 3.17.0","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH on silver (100) / adsorbed","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH on gold (100) / adsorbed","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Au","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH on copper (100) / adsorbed","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Cu","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH on iridium (100) / adsorbed","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Ir","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH on nickel (100) / adsorbed","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Ni","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH on palladium (100) / adsorbed","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH on platinum (100) / adsorbed","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Pt","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH on rhodium (100) / adsorbed","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Rh","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH on silver (fcc111) / adsorbed","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH on gold (fcc111) / adsorbed","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Au","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH on copper (fcc111) / adsorbed","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH on iridium (fcc111) / adsorbed","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Ir","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH on nickel (fcc111) / adsorbed","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH on palladium (fcc111) / adsorbed","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH on platinum (fcc111) / adsorbed","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH on rhodium (fcc111) / adsorbed","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH on silver (hcp111) / adsorbed","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH on gold (hcp111) / adsorbed","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Au","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH on copper (hcp111) / adsorbed","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH on iridium (hcp111) / adsorbed","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Ir","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH on nickel (hcp111) / adsorbed","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH on palladium (hcp111) / adsorbed","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH on platinum (hcp111) / adsorbed","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH(S)","CH on rhodium (hcp111) / adsorbed","[CH]","CH4","VASP, ASE","5.4.1, 3.17.0","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH2(S)","CH2 on silver (111) / adsorbed","[CH2]","CH4","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH2(S)","CH2 on gold (111) / adsorbed","[CH2]","CH4","VASP, ASE","5.4.1, 3.17.0","Au","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH2(S)","CH2 on copper (111) / adsorbed","[CH2]","CH4","VASP, ASE","5.4.1, 3.17.0","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH2(S)","CH2 on iridium (111) / adsorbed","[CH2]","CH4","VASP, ASE","5.4.1, 3.17.0","Ir","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH2(S)","CH2 on nickel (111) / adsorbed","[CH2]","CH4","VASP, ASE","5.4.1, 3.17.0","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH2(S)","CH2 on palladium (111) / adsorbed","[CH2]","CH4","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH2(S)","CH2 on platinum (111) / adsorbed","[CH2]","CH4","VASP, ASE","5.4.1, 3.17.0","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH2(S)","CH2 on rhodium (111) / adsorbed","[CH2]","CH4","VASP, ASE","5.4.1, 3.17.0","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH3(S)","CH3 on silver (111) / adsorbed","[CH3]","CH4","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH3(S)","CH3 on gold (111) / adsorbed","[CH3]","CH4","VASP, ASE","5.4.1, 3.17.0","Au","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH3(S)","CH3 on copper (111) / adsorbed","[CH3]","CH4","VASP, ASE","5.4.1, 3.17.0","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH3(S)","CH3 on iridium (111) / adsorbed","[CH3]","CH4","VASP, ASE","5.4.1, 3.17.0","Ir","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH3(S)","CH3 on nickel (111) / adsorbed","[CH3]","CH4","VASP, ASE","5.4.1, 3.17.0","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH3(S)","CH3 on palladium (111) / adsorbed","[CH3]","CH4","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH3(S)","CH3 on platinum (111) / adsorbed","[CH3]","CH4","VASP, ASE","5.4.1, 3.17.0","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["CH3(S)","CH3 on rhodium (111) / adsorbed","[CH3]","CH4","VASP, ASE","5.4.1, 3.17.0","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["N(S)","nitrogen on silver (fcc111) / adsorbed","[N]","H3N","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["N(S)","nitrogen on gold (fcc111) / adsorbed","[N]","H3N","VASP, ASE","5.4.1, 3.17.0","Au","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["N(S)","nitrogen on copper (fcc111) / adsorbed","[N]","H3N","VASP, ASE","5.4.1, 3.17.0","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["N(S)","nitrogen on iridium (fcc111) / adsorbed","[N]","H3N","VASP, ASE","5.4.1, 3.17.0","Ir","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["N(S)","nitrogen on nickel (fcc111) / adsorbed","[N]","H3N","VASP, ASE","5.4.1, 3.17.0","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["N(S)","nitrogen on palladium (fcc111) / adsorbed","[N]","H3N","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["N(S)","nitrogen on platinum (fcc111) / adsorbed","[N]","H3N","VASP, ASE","5.4.1, 3.17.0","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["N(S)","nitrogen on rhodium (fcc111) / adsorbed","[N]","H3N","VASP, ASE","5.4.1, 3.17.0","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["N(S)","nitrogen on silver (hcp111) / adsorbed","[N]","H3N","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["N(S)","nitrogen on gold (hcp111) / adsorbed","[N]","H3N","VASP, ASE","5.4.1, 3.17.0","Au","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["N(S)","nitrogen on copper (hcp111) / adsorbed","[N]","H3N","VASP, ASE","5.4.1, 3.17.0","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["N(S)","nitrogen on iridium (hcp111) / adsorbed","[N]","H3N","VASP, ASE","5.4.1, 3.17.0","Ir","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["N(S)","nitrogen on nickel (hcp111) / adsorbed","[N]","H3N","VASP, ASE","5.4.1, 3.17.0","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["N(S)","nitrogen on palladium (hcp111) / adsorbed","[N]","H3N","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["N(S)","nitrogen on platinum (hcp111) / adsorbed","[N]","H3N","VASP, ASE","5.4.1, 3.17.0","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["N(S)","nitrogen on rhodium (hcp111) / adsorbed","[N]","H3N","VASP, ASE","5.4.1, 3.17.0","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH on silver (100) / adsorbed","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH on gold (100) / adsorbed","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Au","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH on copper (100) / adsorbed","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Cu","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH on iridium (100) / adsorbed","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Ir","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH on nickel (100) / adsorbed","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Ni","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH on palladium (100) / adsorbed","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH on platinum (100) / adsorbed","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Pt","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH on rhodium (100) / adsorbed","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Rh","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH on silver (fcc111) / adsorbed","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH on gold (fcc111) / adsorbed","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Au","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH on copper (fcc111) / adsorbed","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH on iridium (fcc111) / adsorbed","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Ir","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH on nickel (fcc111) / adsorbed","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH on palladium (fcc111) / adsorbed","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH on platinum (fcc111) / adsorbed","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH on rhodium (fcc111) / adsorbed","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH on silver (hcp111) / adsorbed","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH on gold (hcp111) / adsorbed","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Au","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH on copper (hcp111) / adsorbed","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH on iridium (hcp111) / adsorbed","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Ir","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH on nickel (hcp111) / adsorbed","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH on palladium (hcp111) / adsorbed","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH on platinum (hcp111) / adsorbed","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH(S)","NH on rhodium (hcp111) / adsorbed","[NH]","H3N","VASP, ASE","5.4.1, 3.17.0","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH2(S)","NH2 on silver (111) / adsorbed","[NH2]","H3N","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH2(S)","NH2 on gold (111) / adsorbed","[NH2]","H3N","VASP, ASE","5.4.1, 3.17.0","Au","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH2(S)","NH2 on copper (111) / adsorbed","[NH2]","H3N","VASP, ASE","5.4.1, 3.17.0","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH2(S)","NH2 on iridium (111) / adsorbed","[NH2]","H3N","VASP, ASE","5.4.1, 3.17.0","Ir","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH2(S)","NH2 on nickel (111) / adsorbed","[NH2]","H3N","VASP, ASE","5.4.1, 3.17.0","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH2(S)","NH2 on palladium (111) / adsorbed","[NH2]","H3N","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH2(S)","NH2 on platinum (111) / adsorbed","[NH2]","H3N","VASP, ASE","5.4.1, 3.17.0","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["NH2(S)","NH2 on rhodium (111) / adsorbed","[NH2]","H3N","VASP, ASE","5.4.1, 3.17.0","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["O(S)","oxygen on silver (fcc111) / adsorbed","[O]","H2O","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["O(S)","oxygen on gold (fcc111) / adsorbed","[O]","H2O","VASP, ASE","5.4.1, 3.17.0","Au","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["O(S)","oxygen on copper (fcc111) / adsorbed","[O]","H2O","VASP, ASE","5.4.1, 3.17.0","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["O(S)","oxygen on iridium (fcc111) / adsorbed","[O]","H2O","VASP, ASE","5.4.1, 3.17.0","Ir","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["O(S)","oxygen on nickel (fcc111) / adsorbed","[O]","H2O","VASP, ASE","5.4.1, 3.17.0","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["O(S)","oxygen on palladium (fcc111) / adsorbed","[O]","H2O","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["O(S)","oxygen on platinum (fcc111) / adsorbed","[O]","H2O","VASP, ASE","5.4.1, 3.17.0","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["O(S)","oxygen on rhodium (fcc111) / adsorbed","[O]","H2O","VASP, ASE","5.4.1, 3.17.0","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["O(S)","oxygen on silver (hcp111) / adsorbed","[O]","H2O","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["O(S)","oxygen on gold (hcp111) / adsorbed","[O]","H2O","VASP, ASE","5.4.1, 3.17.0","Au","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["O(S)","oxygen on copper (hcp111) / adsorbed","[O]","H2O","VASP, ASE","5.4.1, 3.17.0","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["O(S)","oxygen on iridium (hcp111) / adsorbed","[O]","H2O","VASP, ASE","5.4.1, 3.17.0","Ir","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["O(S)","oxygen on nickel (hcp111) / adsorbed","[O]","H2O","VASP, ASE","5.4.1, 3.17.0","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["O(S)","oxygen on palladium (hcp111) / adsorbed","[O]","H2O","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["O(S)","oxygen on platinum (hcp111) / adsorbed","[O]","H2O","VASP, ASE","5.4.1, 3.17.0","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["O(S)","oxygen on rhodium (hcp111) / adsorbed","[O]","H2O","VASP, ASE","5.4.1, 3.17.0","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["OH(S)","OH on silver (100) / adsorbed","[OH]","H2O","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["OH(S)","OH on gold (100) / adsorbed","[OH]","H2O","VASP, ASE","5.4.1, 3.17.0","Au","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["OH(S)","OH on copper (100) / adsorbed","[OH]","H2O","VASP, ASE","5.4.1, 3.17.0","Cu","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["OH(S)","OH on nickel (100) / adsorbed","[OH]","H2O","VASP, ASE","5.4.1, 3.17.0","Ni","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["OH(S)","OH on palladium (100) / adsorbed","[OH]","H2O","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["OH(S)","OH on rhodium (100) / adsorbed","[OH]","H2O","VASP, ASE","5.4.1, 3.17.0","Rh","Not available",100,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["OH(S)","OH on silver (111) / adsorbed","[OH]","H2O","VASP, ASE","5.4.1, 3.17.0","Ag","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["OH(S)","OH on gold (111) / adsorbed","[OH]","H2O","VASP, ASE","5.4.1, 3.17.0","Au","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["OH(S)","OH on copper (111) / adsorbed","[OH]","H2O","VASP, ASE","5.4.1, 3.17.0","Cu","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["OH(S)","OH on iridium (111) / adsorbed","[OH]","H2O","VASP, ASE","5.4.1, 3.17.0","Ir","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["OH(S)","OH on nickel (111) / adsorbed","[OH]","H2O","VASP, ASE","5.4.1, 3.17.0","Ni","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["OH(S)","OH on palladium (111) / adsorbed","[OH]","H2O","VASP, ASE","5.4.1, 3.17.0","Pd","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["OH(S)","OH on platinum (111) / adsorbed","[OH]","H2O","VASP, ASE","5.4.1, 3.17.0","Pt","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["OH(S)","OH on rhodium (111) / adsorbed","[OH]","H2O","VASP, ASE","5.4.1, 3.17.0","Rh","Not available",111,"RPBE","terrace","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces"]
["None","None","Not available",null,"None","None","None","None","None","None","None","Hydrodeoxygenation_of_m-Cresol_Over_Pt-WOx,C","Hydrodeoxygenation of m-Cresol Over Pt-WOx/C Using H2 Generated In Situ by n-Hexane Dehydrogenation"]
["Acenaphthene","gaseous;C12H10 : molecular_formula","C1CC2=CC=CC3=C2C1=CC=C3","C12H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acenaphthene","gaseous;C12H10 : molecular_formula","C1CC2=CC=CC3=C2C1=CC=C3","C12H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acenaphthylene","gaseous;C12H8 : molecular_formula","C1=CC2=C3C(=C1)C=CC3=CC=C2","C12H8","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acenaphthylene","gaseous;C12H8 : molecular_formula","C1=CC2=C3C(=C1)C=CC3=CC=C2","C12H8","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetaldehyde","gaseous;C2H4O : molecular_formula","CC=O","C2H4O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetaldehyde","gaseous;C2H4O : molecular_formula","CC=O","C2H4O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetaldoxime","gaseous;C2H5NO : molecular_formula","CC=NO","C2H5NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetaldoxime","gaseous;C2H5NO : molecular_formula","CC=NO","C2H5NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetamide","gaseous;C2H5NO : molecular_formula","CC(=O)N","C2H5NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetamide","gaseous;C2H5NO : molecular_formula","CC(=O)N","C2H5NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetamide, N-(aminocarbonyl)-","gaseous;C3H6N2O2 : molecular_formula","CC(=O)NC(=O)N","C3H6N2O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetamide, N-(aminocarbonyl)-","gaseous;C3H6N2O2 : molecular_formula","CC(=O)NC(=O)N","C3H6N2O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetamide, N-methyl-","gaseous;C3H7NO : molecular_formula","CC(=O)NC","C3H7NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetamide, N-methyl-","gaseous;C3H7NO : molecular_formula","CC(=O)NC","C3H7NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetamide, N,N-diethyl-","gaseous;C6H13NO : molecular_formula","CCN(CC)C(=O)C","C6H13NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetamide, N,N-diethyl-","gaseous;C6H13NO : molecular_formula","CCN(CC)C(=O)C","C6H13NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetic acid","gaseous;C2H4O2 : molecular_formula","CC(=O)O","C2H4O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetic acid","gaseous;C2H4O2 : molecular_formula","CC(=O)O","C2H4O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetic acid, 1,1-dimethylethyl ester","gaseous;C6H12O2 : molecular_formula","CC(=O)OC(C)(C)C","C6H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetic acid, 1,1-dimethylethyl ester","gaseous;C6H12O2 : molecular_formula","CC(=O)OC(C)(C)C","C6H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetic acid, 1-methylethyl ester","gaseous;C5H10O2 : molecular_formula","CC(C)OC(=O)C","C5H10O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetic acid, 1-methylethyl ester","gaseous;C5H10O2 : molecular_formula","CC(C)OC(=O)C","C5H10O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetic acid, butyl ester","gaseous;C6H12O2 : molecular_formula","CCCCOC(=O)C","C6H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetic acid, butyl ester","gaseous;C6H12O2 : molecular_formula","CCCCOC(=O)C","C6H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetic acid, cyano-, methyl ester","gaseous;C4H5NO2 : molecular_formula","COC(=O)CC#N","C4H5NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetic acid, cyano-, methyl ester","gaseous;C4H5NO2 : molecular_formula","COC(=O)CC#N","C4H5NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetic acid, cyclohexyl ester","gaseous;C8H14O2 : molecular_formula","CC(=O)OC1CCCCC1","C8H14O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetic acid, cyclohexyl ester","gaseous;C8H14O2 : molecular_formula","CC(=O)OC1CCCCC1","C8H14O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetic acid, hydroxy-, methyl ester","gaseous;C3H6O3 : molecular_formula","COC(=O)CO","C3H6O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetic acid, hydroxy-, methyl ester","gaseous;C3H6O3 : molecular_formula","COC(=O)CO","C3H6O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetic acid, methyl ester","gaseous;C3H6O2 : molecular_formula","CC(=O)OC","C3H6O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetic acid, methyl ester","gaseous;C3H6O2 : molecular_formula","CC(=O)OC","C3H6O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetic acid, phenyl ester","gaseous;C8H8O2 : molecular_formula","CC(=O)OC1=CC=CC=C1","C8H8O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetic acid, phenyl ester","gaseous;C8H8O2 : molecular_formula","CC(=O)OC1=CC=CC=C1","C8H8O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetic acid ethenyl ester","gaseous;C4H6O2 : molecular_formula","CC(=O)OC=C","C4H6O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetic acid ethenyl ester","gaseous;C4H6O2 : molecular_formula","CC(=O)OC=C","C4H6O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetone","gaseous;C3H6O : molecular_formula","CC(=O)C","C3H6O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetone","gaseous;C3H6O : molecular_formula","CC(=O)C","C3H6O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetonitrile","gaseous;C2H3N : molecular_formula","CC#N","C2H3N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetonitrile","gaseous;C2H3N : molecular_formula","CC#N","C2H3N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetonitrile, (dimethylamino)-","gaseous;C4H8N2 : molecular_formula","CN(C)CC#N","C4H8N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetonitrile, (dimethylamino)-","gaseous;C4H8N2 : molecular_formula","CN(C)CC#N","C4H8N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetophenone","gaseous;C8H8O : molecular_formula","CC(=O)C1=CC=CC=C1","C8H8O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetophenone","gaseous;C8H8O : molecular_formula","CC(=O)C1=CC=CC=C1","C8H8O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetophenone diethyl ketal","gaseous;C12H18O2 : molecular_formula","CCOC(C)(C1=CC=CC=C1)OCC","C12H18O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetophenone diethyl ketal","gaseous;C12H18O2 : molecular_formula","CCOC(C)(C1=CC=CC=C1)OCC","C12H18O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetyl radical","gaseous;C2H4O : molecular_formula","C[C]=O","C2H4O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetyl radical","gaseous;C2H4O : molecular_formula","C[C]=O","C2H4O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetylacetone","gaseous;C5H8O2 : molecular_formula","CC(=O)CC(=O)C","C5H8O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetylacetone","gaseous;C5H8O2 : molecular_formula","CC(=O)CC(=O)C","C5H8O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetylene","gaseous;C2H2 : molecular_formula","C#C","C2H2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetylene","gaseous;C2H2 : molecular_formula","C#C","C2H2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetylimidazole diethyl acetal","gaseous;C9H16N2O2 : molecular_formula","CCOC(C)(N1C=CN=C1)OCC","C9H16N2O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acetylimidazole diethyl acetal","gaseous;C9H16N2O2 : molecular_formula","CCOC(C)(N1C=CN=C1)OCC","C9H16N2O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acridine","gaseous;C13H9N : molecular_formula","C1=CC=C2C(=C1)C=C3C=CC=CC3=N2","C13H9N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acridine","gaseous;C13H9N : molecular_formula","C1=CC=C2C(=C1)C=C3C=CC=CC3=N2","C13H9N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acrylamide","gaseous;C3H5NO : molecular_formula","C=CC(=O)N","C3H5NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Acrylamide","gaseous;C3H5NO : molecular_formula","C=CC(=O)N","C3H5NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Adamantan-2-ol","gaseous;C10H16O : molecular_formula","C1C2CC3CC1CC(C2)C3O","C10H16O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Adamantan-2-ol","gaseous;C10H16O : molecular_formula","C1C2CC3CC1CC(C2)C3O","C10H16O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Adamantane","gaseous;C10H16 : molecular_formula","C1C2CC3CC1CC(C2)C3","C10H16","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Adamantane","gaseous;C10H16 : molecular_formula","C1C2CC3CC1CC(C2)C3","C10H16","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Adamantane, 1,3-dimethyl-","gaseous;C12H20 : molecular_formula","CC12CC3CC(C1)CC(C3)(C2)C","C12H20","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Adamantane, 1,3-dimethyl-","gaseous;C12H20 : molecular_formula","CC12CC3CC(C1)CC(C3)(C2)C","C12H20","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Alanine","gaseous;C3H7NO2 : molecular_formula","CC(C(=O)O)N","C3H7NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Alanine","gaseous;C3H7NO2 : molecular_formula","CC(C(=O)O)N","C3H7NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Allyl radical","gaseous;C3H6 : molecular_formula","C=C[CH2]","C3H6","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Allyl radical","gaseous;C3H6 : molecular_formula","C=C[CH2]","C3H6","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Alpha-caran-3-ol","gaseous;C10H18O : molecular_formula","CC1(C2C1CC(CC2)(C)O)C","C10H18O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Alpha-caran-3-ol","gaseous;C10H18O : molecular_formula","CC1(C2C1CC(CC2)(C)O)C","C10H18O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Alpha,N,N-dimethylaminophenylacetonitrile","gaseous;C10H12N2 : molecular_formula","CN(C)C(C#N)C1=CC=CC=C1","C10H12N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Alpha,N,N-dimethylaminophenylacetonitrile","gaseous;C10H12N2 : molecular_formula","CN(C)C(C#N)C1=CC=CC=C1","C10H12N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Amidogen, methanetetraylbis-","gaseous;CH2N2 : molecular_formula","C(#N)N","CH2N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Amidogen, methanetetraylbis-","gaseous;CH2N2 : molecular_formula","C(#N)N","CH2N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Amino radical","gaseous;H3N : molecular_formula","N","H3N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Amino radical","gaseous;H3N : molecular_formula","N","H3N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ammonia","gaseous;H3N : molecular_formula","N","H3N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ammonia","gaseous;H3N : molecular_formula","N","H3N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Amyl-t-butyl ether","gaseous;C9H20O : molecular_formula","CCCCCOC(C)(C)C","C9H20O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Amyl-t-butyl ether","gaseous;C9H20O : molecular_formula","CCCCCOC(C)(C)C","C9H20O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Aniline","gaseous;C6H7N : molecular_formula","C1=CC=C(C=C1)N","C6H7N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Aniline","gaseous;C6H7N : molecular_formula","C1=CC=C(C=C1)N","C6H7N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Aniline, N-methyl-","gaseous;C7H9N : molecular_formula","CNC1=CC=CC=C1","C7H9N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Aniline, N-methyl-","gaseous;C7H9N : molecular_formula","CNC1=CC=CC=C1","C7H9N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Anthracene","gaseous;C14H10 : molecular_formula","C1=CC=C2C=C3C=CC=CC3=CC2=C1","C14H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Anthracene","gaseous;C14H10 : molecular_formula","C1=CC=C2C=C3C=CC=CC3=CC2=C1","C14H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Anthracene, 1,2,3,4,5,6,7,8-octahydro-","gaseous;C14H18 : molecular_formula","C1CCC2=CC3=C(CCCC3)C=C2C1","C14H18","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Anthracene, 1,2,3,4,5,6,7,8-octahydro-","gaseous;C14H18 : molecular_formula","C1CCC2=CC3=C(CCCC3)C=C2C1","C14H18","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Anthracene, 9,10-diphenyl-","gaseous;C26H18 : molecular_formula","C1=CC=C(C=C1)C2=C3C=CC=CC3=C(C4=CC=CC=C42)C5=CC=CC=C5","C26H18","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Anthracene, 9,10-diphenyl-","gaseous;C26H18 : molecular_formula","C1=CC=C(C=C1)C2=C3C=CC=CC3=C(C4=CC=CC=C42)C5=CC=CC=C5","C26H18","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Anthranilic acid","gaseous;C7H7NO2 : molecular_formula","C1=CC=C(C(=C1)C(=O)O)N","C7H7NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Anthranilic acid","gaseous;C7H7NO2 : molecular_formula","C1=CC=C(C(=C1)C(=O)O)N","C7H7NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Anthrone","gaseous;C14H10O : molecular_formula","C1C2=CC=CC=C2C(=O)C3=CC=CC=C31","C14H10O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Anthrone","gaseous;C14H10O : molecular_formula","C1C2=CC=CC=C2C(=O)C3=CC=CC=C31","C14H10O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Anti-tricyclo[3.2.0.0(2,4)]hept-6-ene","gaseous;C7H8 : molecular_formula","C1C2C1C3C2C=C3","C7H8","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Anti-tricyclo[3.2.0.0(2,4)]hept-6-ene","gaseous;C7H8 : molecular_formula","C1C2C1C3C2C=C3","C7H8","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Anti-tricyclo[3.2.0.0(2,4)]heptane","gaseous;C7H10 : molecular_formula","C1CC2C1C3C2C3","C7H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Anti-tricyclo[3.2.0.0(2,4)]heptane","gaseous;C7H10 : molecular_formula","C1CC2C1C3C2C3","C7H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Anti-tricyclo[4.1.0.0(2,4)]heptane","gaseous;C7H10 : molecular_formula","C1C2CC2C3C1C3","C7H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Anti-tricyclo[4.1.0.0(2,4)]heptane","gaseous;C7H10 : molecular_formula","C1C2CC2C3C1C3","C7H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.2.2]deca-3,7-diene-","gaseous;C10H14 : molecular_formula","C1CC2CC=CCC1C=C2","C10H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.2.2]deca-3,7-diene-","gaseous;C10H14 : molecular_formula","C1CC2CC=CCC1C=C2","C10H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.2.2]deca-3,7-diene-","gaseous;C10H14 : molecular_formula","C1CC2CC=CCC1C=C2","C10H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.2.2]deca-3,7-diene-","gaseous;C10H14 : molecular_formula","C1CC2CC=CCC1C=C2","C10H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.2.2]deca-3,7-diene-","gaseous;C10H14 : molecular_formula","C1CC2CC=CCC1C=C2","C10H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.2.2]deca-3,7-diene-","gaseous;C10H14 : molecular_formula","C1CC2CC=CCC1C=C2","C10H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Azide radical","gaseous;HN3 : molecular_formula","[N-]=[N+]=[N]","HN3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Azide radical","gaseous;HN3 : molecular_formula","[N-]=[N+]=[N]","HN3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Azidocyclopentane","gaseous;C5H9N3 : molecular_formula","C1CCC(C1)N=[N+]=[N-]","C5H9N3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Azidocyclopentane","gaseous;C5H9N3 : molecular_formula","C1CCC(C1)N=[N+]=[N-]","C5H9N3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-Azobenzene","gaseous;C12H10N2 : molecular_formula","C1=CC=C(C=C1)N=NC2=CC=CC=C2","C12H10N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-Azobenzene","gaseous;C12H10N2 : molecular_formula","C1=CC=C(C=C1)N=NC2=CC=CC=C2","C12H10N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Azulene","gaseous;C10H8 : molecular_formula","C1=CC=C2C=CC=C2C=C1","C10H8","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Azulene","gaseous;C10H8 : molecular_formula","C1=CC=C2C=CC=C2C=C1","C10H8","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Azuleno[2,1,8-ija]azulene","gaseous;C16H10 : molecular_formula","C1=CC=C2C=C3C=CC=CC4=CC(=C1)C2=C43","C16H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Azuleno[2,1,8-ija]azulene","gaseous;C16H10 : molecular_formula","C1=CC=C2C=C3C=CC=CC4=CC(=C1)C2=C43","C16H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Azuleno[2,1,8-ija]azulene,10b,10c-dihydro-","gaseous;C16H12 : molecular_formula","C1=CC=C2C=C3C=CC=CC4=CC(=C1)C2C43","C16H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Azuleno[2,1,8-ija]azulene,10b,10c-dihydro-","gaseous;C16H12 : molecular_formula","C1=CC=C2C=C3C=CC=CC4=CC(=C1)C2C43","C16H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Barbituric acid","gaseous;C4H4N2O3 : molecular_formula","C1C(=O)NC(=O)NC1=O","C4H4N2O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Barbituric acid","gaseous;C4H4N2O3 : molecular_formula","C1C(=O)NC(=O)NC1=O","C4H4N2O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benz[a]anthracene","gaseous;C18H12 : molecular_formula","C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32","C18H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benz[a]anthracene","gaseous;C18H12 : molecular_formula","C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32","C18H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzal diacetate","gaseous;C11H12O4 : molecular_formula","CC(=O)OC(C1=CC=CC=C1)OC(=O)C","C11H12O4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzal diacetate","gaseous;C11H12O4 : molecular_formula","CC(=O)OC(C1=CC=CC=C1)OC(=O)C","C11H12O4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzaldehyde","gaseous;C7H6O : molecular_formula","C1=CC=C(C=C1)C=O","C7H6O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzaldehyde","gaseous;C7H6O : molecular_formula","C1=CC=C(C=C1)C=O","C7H6O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzaldehyde dimethyl acetal","gaseous;C9H12O2 : molecular_formula","COC(C1=CC=CC=C1)OC","C9H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzaldehyde dimethyl acetal","gaseous;C9H12O2 : molecular_formula","COC(C1=CC=CC=C1)OC","C9H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzamide","gaseous;C7H7NO : molecular_formula","C1=CC=C(C=C1)C(=O)N","C7H7NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzamide","gaseous;C7H7NO : molecular_formula","C1=CC=C(C=C1)C(=O)N","C7H7NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzamide, N,N-dimethyl-","gaseous;C9H11NO : molecular_formula","CN(C)C(=O)C1=CC=CC=C1","C9H11NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzamide, N,N-dimethyl-","gaseous;C9H11NO : molecular_formula","CN(C)C(=O)C1=CC=CC=C1","C9H11NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzamide, N,N-dimethyl-4-nitro-","gaseous;C9H10N2O3 : molecular_formula","CN(C)C(=O)C1=CC=C(C=C1)[N+](=O)[O-]","C9H10N2O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzamide, N,N-dimethyl-4-nitro-","gaseous;C9H10N2O3 : molecular_formula","CN(C)C(=O)C1=CC=C(C=C1)[N+](=O)[O-]","C9H10N2O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenamine, 2-methyl-","gaseous;C7H9N : molecular_formula","CC1=CC=CC=C1N","C7H9N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenamine, 2-methyl-","gaseous;C7H9N : molecular_formula","CC1=CC=CC=C1N","C7H9N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenamine, 3-methyl-","gaseous;C7H9N : molecular_formula","CC1=CC(=CC=C1)N","C7H9N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenamine, 3-methyl-","gaseous;C7H9N : molecular_formula","CC1=CC(=CC=C1)N","C7H9N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenamine, N-(phenylmethylene)-","gaseous;C13H11N : molecular_formula","C1=CC=C(C=C1)C=NC2=CC=CC=C2","C13H11N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenamine, N-(phenylmethylene)-","gaseous;C13H11N : molecular_formula","C1=CC=C(C=C1)C=NC2=CC=CC=C2","C13H11N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenamine, N-(phenylmethylene)-","gaseous;C13H11N : molecular_formula","C1=CC=C(C=C1)C=NC2=CC=CC=C2","C13H11N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenamine, N-(phenylmethylene)-","gaseous;C13H11N : molecular_formula","C1=CC=C(C=C1)C=NC2=CC=CC=C2","C13H11N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenamine, N-ethyl-","gaseous;C8H11N : molecular_formula","CCNC1=CC=CC=C1","C8H11N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenamine, N-ethyl-","gaseous;C8H11N : molecular_formula","CCNC1=CC=CC=C1","C8H11N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenamine, N-ethyl-3-methyl-","gaseous;C9H13N : molecular_formula","CCNC1=CC=CC(=C1)C","C9H13N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenamine, N-ethyl-3-methyl-","gaseous;C9H13N : molecular_formula","CCNC1=CC=CC(=C1)C","C9H13N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenamine, N,N,3-trimethyl-","gaseous;C9H13N : molecular_formula","CC1=CC(=CC=C1)N(C)C","C9H13N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenamine, N,N,3-trimethyl-","gaseous;C9H13N : molecular_formula","CC1=CC(=CC=C1)N(C)C","C9H13N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenamine, N,N,4-trimethyl-","gaseous;C9H13N : molecular_formula","CC1=CC=C(C=C1)N(C)C","C9H13N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenamine, N,N,4-trimethyl-","gaseous;C9H13N : molecular_formula","CC1=CC=C(C=C1)N(C)C","C9H13N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenamine, N,N-diethyl-","gaseous;C10H15N : molecular_formula","CCN(CC)C1=CC=CC=C1","C10H15N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenamine, N,N-diethyl-","gaseous;C10H15N : molecular_formula","CCN(CC)C1=CC=CC=C1","C10H15N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenamine, N,N-dimethyl-","gaseous;C8H11N : molecular_formula","CN(C)C1=CC=CC=C1","C8H11N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenamine, N,N-dimethyl-","gaseous;C8H11N : molecular_formula","CN(C)C1=CC=CC=C1","C8H11N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenamine, N,N-dimethyl-3-nitro-","gaseous;C8H10N2O2 : molecular_formula","CN(C)C1=CC(=CC=C1)[N+](=O)[O-]","C8H10N2O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenamine, N,N-dimethyl-3-nitro-","gaseous;C8H10N2O2 : molecular_formula","CN(C)C1=CC(=CC=C1)[N+](=O)[O-]","C8H10N2O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenamine, N,N-dimethyl-4-nitro-","gaseous;C8H10N2O2 : molecular_formula","CN(C)C1=CC=C(C=C1)[N+](=O)[O-]","C8H10N2O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenamine, N,N-dimethyl-4-nitro-","gaseous;C8H10N2O2 : molecular_formula","CN(C)C1=CC=C(C=C1)[N+](=O)[O-]","C8H10N2O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenamine, N,N-dimethyl-4-nitroso-","gaseous;C8H10N2O : molecular_formula","CN(C)C1=CC=C(C=C1)N=O","C8H10N2O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenamine, N,N-dimethyl-4-nitroso-","gaseous;C8H10N2O : molecular_formula","CN(C)C1=CC=C(C=C1)N=O","C8H10N2O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenamine, N,N-diphenyl-","gaseous;C18H15N : molecular_formula","C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=CC=C3","C18H15N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenamine, N,N-diphenyl-","gaseous;C18H15N : molecular_formula","C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=CC=C3","C18H15N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene","gaseous;C6H6 : molecular_formula","C1=CC=CC=C1","C6H6","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene","gaseous;C6H6 : molecular_formula","C1=CC=CC=C1","C6H6","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, (1,1-dimethoxyethyl)-","gaseous;C10H14O2 : molecular_formula","CC(C1=CC=CC=C1)(OC)OC","C10H14O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, (1,1-dimethoxyethyl)-","gaseous;C10H14O2 : molecular_formula","CC(C1=CC=CC=C1)(OC)OC","C10H14O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, (1-methylethyl)-","gaseous;C9H12 : molecular_formula","CC(C)C1=CC=CC=C1","C9H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, (1-methylethyl)-","gaseous;C9H12 : molecular_formula","CC(C)C1=CC=CC=C1","C9H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, (1-methylpropyl)-","gaseous;C10H14 : molecular_formula","CCC(C)C1=CC=CC=C1","C10H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, (1-methylpropyl)-","gaseous;C10H14 : molecular_formula","CCC(C)C1=CC=CC=C1","C10H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, (2-methylpropyl)-","gaseous;C10H14 : molecular_formula","CC(C)CC1=CC=CC=C1","C10H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, (2-methylpropyl)-","gaseous;C10H14 : molecular_formula","CC(C)CC1=CC=CC=C1","C10H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, (azidomethyl)-","gaseous;C7H7N3 : molecular_formula","C1=CC=C(C=C1)CN=[N+]=[N-]","C7H7N3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, (azidomethyl)-","gaseous;C7H7N3 : molecular_formula","C1=CC=C(C=C1)CN=[N+]=[N-]","C7H7N3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, (nitromethyl)-","gaseous;C7H7NO2 : molecular_formula","C1=CC=C(C=C1)C[N+](=O)[O-]","C7H7NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, (nitromethyl)-","gaseous;C7H7NO2 : molecular_formula","C1=CC=C(C=C1)C[N+](=O)[O-]","C7H7NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, (trimethoxymethyl)-","gaseous;C10H14O3 : molecular_formula","COC(C1=CC=CC=C1)(OC)OC","C10H14O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, (trimethoxymethyl)-","gaseous;C10H14O3 : molecular_formula","COC(C1=CC=CC=C1)(OC)OC","C10H14O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1-(1,1-dimethylethyl)-3-methyl-","gaseous;C11H16 : molecular_formula","CC1=CC(=CC=C1)C(C)(C)C","C11H16","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1-(1,1-dimethylethyl)-3-methyl-","gaseous;C11H16 : molecular_formula","CC1=CC(=CC=C1)C(C)(C)C","C11H16","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1,1'-methylenebis[4-isocyanato-","gaseous;C15H10N2O2 : molecular_formula","C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O","C15H10N2O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1,1'-methylenebis[4-isocyanato-","gaseous;C15H10N2O2 : molecular_formula","C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O","C15H10N2O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1,2,3,4-tetramethyl-","gaseous;C10H14 : molecular_formula","CC1=C(C(=C(C=C1)C)C)C","C10H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1,2,3,4-tetramethyl-","gaseous;C10H14 : molecular_formula","CC1=C(C(=C(C=C1)C)C)C","C10H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1,2,3,5-tetramethyl-","gaseous;C10H14 : molecular_formula","CC1=CC(=C(C(=C1)C)C)C","C10H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1,2,3,5-tetramethyl-","gaseous;C10H14 : molecular_formula","CC1=CC(=C(C(=C1)C)C)C","C10H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1,2,3-trimethyl-","gaseous;C9H12 : molecular_formula","CC1=C(C(=CC=C1)C)C","C9H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1,2,3-trimethyl-","gaseous;C9H12 : molecular_formula","CC1=C(C(=CC=C1)C)C","C9H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1,2,4,5-tetramethyl-","gaseous;C10H14 : molecular_formula","CC1=CC(=C(C=C1C)C)C","C10H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1,2,4,5-tetramethyl-","gaseous;C10H14 : molecular_formula","CC1=CC(=C(C=C1C)C)C","C10H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1,2,4-trimethyl-","gaseous;C9H12 : molecular_formula","CC1=CC(=C(C=C1)C)C","C9H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1,2,4-trimethyl-","gaseous;C9H12 : molecular_formula","CC1=CC(=C(C=C1)C)C","C9H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1,2-dimethyl-","gaseous;C8H10 : molecular_formula","CC1=CC=CC=C1C","C8H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1,2-dimethyl-","gaseous;C8H10 : molecular_formula","CC1=CC=CC=C1C","C8H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1,3,5-trimethyl-2-nitro-","gaseous;C9H11NO2 : molecular_formula","CC1=CC(=C(C(=C1)C)[N+](=O)[O-])C","C9H11NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1,3,5-trimethyl-2-nitro-","gaseous;C9H11NO2 : molecular_formula","CC1=CC(=C(C(=C1)C)[N+](=O)[O-])C","C9H11NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1,3-dimethyl-","gaseous;C8H10 : molecular_formula","CC1=CC(=CC=C1)C","C8H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1,3-dimethyl-","gaseous;C8H10 : molecular_formula","CC1=CC(=CC=C1)C","C8H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1,3-dimethyl-2-nitro-","gaseous;C8H9NO2 : molecular_formula","CC1=C(C(=CC=C1)C)[N+](=O)[O-]","C8H9NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1,3-dimethyl-2-nitro-","gaseous;C8H9NO2 : molecular_formula","CC1=C(C(=CC=C1)C)[N+](=O)[O-]","C8H9NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1,3-dimethyl-2-nitroso-","gaseous;C8H9NO : molecular_formula","CC1=C(C(=CC=C1)C)N=O","C8H9NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1,3-dimethyl-2-nitroso-","gaseous;C8H9NO : molecular_formula","CC1=C(C(=CC=C1)C)N=O","C8H9NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1-azido-4-nitro-","gaseous;C6H4N4O2 : molecular_formula","C1=CC(=CC=C1N=[N+]=[N-])[N+](=O)[O-]","C6H4N4O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1-azido-4-nitro-","gaseous;C6H4N4O2 : molecular_formula","C1=CC(=CC=C1N=[N+]=[N-])[N+](=O)[O-]","C6H4N4O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1-butynyl-","gaseous;C10H10 : molecular_formula","CCC#CC1=CC=CC=C1","C10H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1-butynyl-","gaseous;C10H10 : molecular_formula","CCC#CC1=CC=CC=C1","C10H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1-ethyl-2-methyl-","gaseous;C9H12 : molecular_formula","CCC1=CC=CC=C1C","C9H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1-ethyl-2-methyl-","gaseous;C9H12 : molecular_formula","CCC1=CC=CC=C1C","C9H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1-ethyl-3-methyl-","gaseous;C9H12 : molecular_formula","CCC1=CC=CC(=C1)C","C9H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1-ethyl-3-methyl-","gaseous;C9H12 : molecular_formula","CCC1=CC=CC(=C1)C","C9H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1-hexynyl-","gaseous;C12H14 : molecular_formula","CCCCC#CC1=CC=CC=C1","C12H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1-hexynyl-","gaseous;C12H14 : molecular_formula","CCCCC#CC1=CC=CC=C1","C12H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1-methyl-2,4-dinitro-","gaseous;C7H6N2O4 : molecular_formula","CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]","C7H6N2O4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1-methyl-2,4-dinitro-","gaseous;C7H6N2O4 : molecular_formula","CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]","C7H6N2O4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1-methyl-4-nitro-","gaseous;C7H7NO2 : molecular_formula","CC1=CC=C(C=C1)[N+](=O)[O-]","C7H7NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1-methyl-4-nitro-","gaseous;C7H7NO2 : molecular_formula","CC1=CC=C(C=C1)[N+](=O)[O-]","C7H7NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1-propynyl-","gaseous;C9H8 : molecular_formula","CC#CC1=CC=CC=C1","C9H8","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, 1-propynyl-","gaseous;C9H8 : molecular_formula","CC#CC1=CC=CC=C1","C9H8","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, butyl-","gaseous;C10H14 : molecular_formula","CCCCC1=CC=CC=C1","C10H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, butyl-","gaseous;C10H14 : molecular_formula","CCCCC1=CC=CC=C1","C10H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, cyclohexyl-","gaseous;C12H16 : molecular_formula","C1CCC(CC1)C2=CC=CC=C2","C12H16","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, cyclohexyl-","gaseous;C12H16 : molecular_formula","C1CCC(CC1)C2=CC=CC=C2","C12H16","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, cyclopropyl-","gaseous;C9H10 : molecular_formula","C1CC1C2=CC=CC=C2","C9H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, cyclopropyl-","gaseous;C9H10 : molecular_formula","C1CC1C2=CC=CC=C2","C9H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, ethoxy-","gaseous;C8H10O : molecular_formula","CCOC1=CC=CC=C1","C8H10O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, ethoxy-","gaseous;C8H10O : molecular_formula","CCOC1=CC=CC=C1","C8H10O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, hexamethyl-","gaseous;C12H18 : molecular_formula","CC1=C(C(=C(C(=C1C)C)C)C)C","C12H18","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, hexamethyl-","gaseous;C12H18 : molecular_formula","CC1=C(C(=C(C(=C1C)C)C)C)C","C12H18","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, isocyanato-","gaseous;C7H5NO : molecular_formula","C1=CC=C(C=C1)N=C=O","C7H5NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, isocyanato-","gaseous;C7H5NO : molecular_formula","C1=CC=C(C=C1)N=C=O","C7H5NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, methoxy-","gaseous;C7H8O : molecular_formula","COC1=CC=CC=C1","C7H8O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, methoxy-","gaseous;C7H8O : molecular_formula","COC1=CC=CC=C1","C7H8O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, nitro-","gaseous;C6H5NO2 : molecular_formula","C1=CC=C(C=C1)[N+](=O)[O-]","C6H5NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, nitro-","gaseous;C6H5NO2 : molecular_formula","C1=CC=C(C=C1)[N+](=O)[O-]","C6H5NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, nitroso-","gaseous;C6H5NO : molecular_formula","C1=CC=C(C=C1)N=O","C6H5NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, nitroso-","gaseous;C6H5NO : molecular_formula","C1=CC=C(C=C1)N=O","C6H5NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, pentamethyl-","gaseous;C11H16 : molecular_formula","CC1=CC(=C(C(=C1C)C)C)C","C11H16","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, pentamethyl-","gaseous;C11H16 : molecular_formula","CC1=CC(=C(C(=C1C)C)C)C","C11H16","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, propyl-","gaseous;C9H12 : molecular_formula","CCCC1=CC=CC=C1","C9H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, propyl-","gaseous;C9H12 : molecular_formula","CCCC1=CC=CC=C1","C9H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, tert-butyl-","gaseous;C10H14 : molecular_formula","CC(C)(C)C1=CC=CC=C1","C10H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene, tert-butyl-","gaseous;C10H14 : molecular_formula","CC(C)(C)C1=CC=CC=C1","C10H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzeneacetic acid, &#945;-amino-","gaseous;C8H9NO2 : molecular_formula","C1=CC=C(C=C1)C(C(=O)O)N","C8H9NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzeneacetic acid, &#945;-amino-","gaseous;C8H9NO2 : molecular_formula","C1=CC=C(C=C1)C(C(=O)O)N","C8H9NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzeneacetonitrile, &#945;-oxo-","gaseous;C8H5NO : molecular_formula","C1=CC=C(C=C1)C(=O)C#N","C8H5NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzeneacetonitrile, &#945;-oxo-","gaseous;C8H5NO : molecular_formula","C1=CC=C(C=C1)C(=O)C#N","C8H5NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzo[b]triphenylene","gaseous;C22H14 : molecular_formula","C1=CC=C2C=C3C4=CC=CC=C4C5=CC=CC=C5C3=CC2=C1","C22H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzo[b]triphenylene","gaseous;C22H14 : molecular_formula","C1=CC=C2C=C3C4=CC=CC=C4C5=CC=CC=C5C3=CC2=C1","C22H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzo[c]cinnoline","gaseous;C12H8N2 : molecular_formula","C1=CC=C2C(=C1)C3=CC=CC=C3N=N2","C12H8N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzo[c]cinnoline","gaseous;C12H8N2 : molecular_formula","C1=CC=C2C(=C1)C3=CC=CC=C3N=N2","C12H8N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzo[c]phenanthrene","gaseous;C18H12 : molecular_formula","C1=CC=C2C(=C1)C=CC3=C2C4=CC=CC=C4C=C3","C18H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzo[c]phenanthrene","gaseous;C18H12 : molecular_formula","C1=CC=C2C(=C1)C=CC3=C2C4=CC=CC=C4C=C3","C18H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzo[f]quinoline","gaseous;C13H9N : molecular_formula","C1=CC=C2C(=C1)C=CC3=C2C=CC=N3","C13H9N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzo[f]quinoline","gaseous;C13H9N : molecular_formula","C1=CC=C2C(=C1)C=CC3=C2C=CC=N3","C13H9N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzo[h]quinoline","gaseous;C13H9N : molecular_formula","C1=CC=C2C(=C1)C=CC3=C2N=CC=C3","C13H9N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzo[h]quinoline","gaseous;C13H9N : molecular_formula","C1=CC=C2C(=C1)C=CC3=C2N=CC=C3","C13H9N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzo[k]fluoranthene","gaseous;C20H12 : molecular_formula","C1=CC=C2C=C3C4=CC=CC5=C4C(=CC=C5)C3=CC2=C1","C20H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzo[k]fluoranthene","gaseous;C20H12 : molecular_formula","C1=CC=C2C=C3C4=CC=CC5=C4C(=CC=C5)C3=CC2=C1","C20H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzobicyclo[2.2.0]hexa-2,5-diene","gaseous;C10H8 : molecular_formula","C1=CC=C2C3C=CC3C2=C1","C10H8","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzobicyclo[2.2.0]hexa-2,5-diene","gaseous;C10H8 : molecular_formula","C1=CC=C2C3C=CC3C2=C1","C10H8","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzofuran","gaseous;C8H6O : molecular_formula","C1=CC=C2C(=C1)C=CO2","C8H6O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzofuran","gaseous;C8H6O : molecular_formula","C1=CC=C2C(=C1)C=CO2","C8H6O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzofuran, 2,3-dihydro-","gaseous;C8H8O : molecular_formula","C1COC2=CC=CC=C21","C8H8O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzofuran, 2,3-dihydro-","gaseous;C8H8O : molecular_formula","C1COC2=CC=CC=C21","C8H8O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzofurazan","gaseous;C6H4N2O : molecular_formula","C1=CC2=NON=C2C=C1","C6H4N2O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzofurazan","gaseous;C6H4N2O : molecular_formula","C1=CC2=NON=C2C=C1","C6H4N2O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzofurazan","gaseous;C6H4N2O : molecular_formula","C1=CC2=NON=C2C=C1","C6H4N2O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzofurazan","gaseous;C6H4N2O : molecular_formula","C1=CC2=NON=C2C=C1","C6H4N2O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 2-(1-methylethyl)-","gaseous;C10H12O2 : molecular_formula","CC(C)C1=CC=CC=C1C(=O)O","C10H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 2-(1-methylethyl)-","gaseous;C10H12O2 : molecular_formula","CC(C)C1=CC=CC=C1C(=O)O","C10H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 2,3-dimethyl-","gaseous;C9H10O2 : molecular_formula","CC1=C(C(=CC=C1)C(=O)O)C","C9H10O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 2,3-dimethyl-","gaseous;C9H10O2 : molecular_formula","CC1=C(C(=CC=C1)C(=O)O)C","C9H10O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 2,4,5-trimethyl-","gaseous;C10H12O2 : molecular_formula","CC1=CC(=C(C=C1C)C(=O)O)C","C10H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 2,4,5-trimethyl-","gaseous;C10H12O2 : molecular_formula","CC1=CC(=C(C=C1C)C(=O)O)C","C10H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 2,4,6-trimethyl-","gaseous;C10H12O2 : molecular_formula","CC1=CC(=C(C(=C1)C)C(=O)O)C","C10H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 2,4,6-trimethyl-","gaseous;C10H12O2 : molecular_formula","CC1=CC(=C(C(=C1)C)C(=O)O)C","C10H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 2,4-dimethyl-","gaseous;C9H10O2 : molecular_formula","CC1=CC(=C(C=C1)C(=O)O)C","C9H10O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 2,4-dimethyl-","gaseous;C9H10O2 : molecular_formula","CC1=CC(=C(C=C1)C(=O)O)C","C9H10O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 2,5-dimethoxy-","gaseous;C9H10O4 : molecular_formula","COC1=CC(=C(C=C1)OC)C(=O)O","C9H10O4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 2,5-dimethoxy-","gaseous;C9H10O4 : molecular_formula","COC1=CC(=C(C=C1)OC)C(=O)O","C9H10O4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 2,5-dimethyl-","gaseous;C9H10O2 : molecular_formula","CC1=CC(=C(C=C1)C)C(=O)O","C9H10O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 2,5-dimethyl-","gaseous;C9H10O2 : molecular_formula","CC1=CC(=C(C=C1)C)C(=O)O","C9H10O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 2,6-dimethyl-","gaseous;C9H10O2 : molecular_formula","CC1=C(C(=CC=C1)C)C(=O)O","C9H10O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 2,6-dimethyl-","gaseous;C9H10O2 : molecular_formula","CC1=C(C(=CC=C1)C)C(=O)O","C9H10O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 2-hydroxy-","gaseous;C7H6O3 : molecular_formula","C1=CC=C(C(=C1)C(=O)O)O","C7H6O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 2-hydroxy-","gaseous;C7H6O3 : molecular_formula","C1=CC=C(C(=C1)C(=O)O)O","C7H6O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 2-methoxy-","gaseous;C8H8O3 : molecular_formula","COC1=CC=CC=C1C(=O)O","C8H8O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 2-methoxy-","gaseous;C8H8O3 : molecular_formula","COC1=CC=CC=C1C(=O)O","C8H8O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 2-methyl-","gaseous;C8H8O2 : molecular_formula","CC1=CC=CC=C1C(=O)O","C8H8O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 2-methyl-","gaseous;C8H8O2 : molecular_formula","CC1=CC=CC=C1C(=O)O","C8H8O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 3-(1-methylethyl)-","gaseous;C10H12O2 : molecular_formula","CC(C)C1=CC(=CC=C1)C(=O)O","C10H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 3-(1-methylethyl)-","gaseous;C10H12O2 : molecular_formula","CC(C)C1=CC(=CC=C1)C(=O)O","C10H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 3,4-dimethyl-","gaseous;C9H9O2- : molecular_formula","CC1=C(C=C(C=C1)C(=O)[O-])C","C9H9O2-","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 3,4-dimethyl-","gaseous;C9H9O2- : molecular_formula","CC1=C(C=C(C=C1)C(=O)[O-])C","C9H9O2-","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 3,5-dimethyl-","gaseous;C9H10O2 : molecular_formula","CC1=CC(=CC(=C1)C(=O)O)C","C9H10O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 3,5-dimethyl-","gaseous;C9H10O2 : molecular_formula","CC1=CC(=CC(=C1)C(=O)O)C","C9H10O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 3-amino-","gaseous;C7H7NO2 : molecular_formula","C1=CC(=CC(=C1)N)C(=O)O","C7H7NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 3-amino-","gaseous;C7H7NO2 : molecular_formula","C1=CC(=CC(=C1)N)C(=O)O","C7H7NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 3-hydroxy-","gaseous;C7H6O3 : molecular_formula","C1=CC(=CC(=C1)O)C(=O)O","C7H6O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 3-hydroxy-","gaseous;C7H6O3 : molecular_formula","C1=CC(=CC(=C1)O)C(=O)O","C7H6O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 3-methoxy-","gaseous;C8H8O3 : molecular_formula","COC1=CC=CC(=C1)C(=O)O","C8H8O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 3-methoxy-","gaseous;C8H8O3 : molecular_formula","COC1=CC=CC(=C1)C(=O)O","C8H8O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 3-methyl-","gaseous;C8H8O2 : molecular_formula","CC1=CC(=CC=C1)C(=O)O","C8H8O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 3-methyl-","gaseous;C8H8O2 : molecular_formula","CC1=CC(=CC=C1)C(=O)O","C8H8O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 4-(1-methylethyl)-","gaseous;C10H12O2 : molecular_formula","CC(C)C1=CC=C(C=C1)C(=O)O","C10H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 4-(1-methylethyl)-","gaseous;C10H12O2 : molecular_formula","CC(C)C1=CC=C(C=C1)C(=O)O","C10H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 4-hydroxy-","gaseous;C7H6O3 : molecular_formula","C1=CC(=CC=C1C(=O)O)O","C7H6O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 4-hydroxy-","gaseous;C7H6O3 : molecular_formula","C1=CC(=CC=C1C(=O)O)O","C7H6O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 4-methoxy-","gaseous;C8H8O3 : molecular_formula","COC1=CC=C(C=C1)C(=O)O","C8H8O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 4-methoxy-","gaseous;C8H8O3 : molecular_formula","COC1=CC=C(C=C1)C(=O)O","C8H8O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 4-methoxy-, methyl ester","gaseous;C9H10O3 : molecular_formula","COC1=CC=C(C=C1)C(=O)OC","C9H10O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 4-methoxy-, methyl ester","gaseous;C9H10O3 : molecular_formula","COC1=CC=C(C=C1)C(=O)OC","C9H10O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 4-methyl-","gaseous;C8H8O2 : molecular_formula","CC1=CC=C(C=C1)C(=O)O","C8H8O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 4-methyl-","gaseous;C8H8O2 : molecular_formula","CC1=CC=C(C=C1)C(=O)O","C8H8O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 4-methyl-, methyl ester","gaseous;C9H10O2 : molecular_formula","CC1=CC=C(C=C1)C(=O)OC","C9H10O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, 4-methyl-, methyl ester","gaseous;C9H10O2 : molecular_formula","CC1=CC=C(C=C1)C(=O)OC","C9H10O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, anhydride","gaseous;C14H10O3 : molecular_formula","C1=CC=C(C=C1)C(=O)OC(=O)C2=CC=CC=C2","C14H10O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, anhydride","gaseous;C14H10O3 : molecular_formula","C1=CC=C(C=C1)C(=O)OC(=O)C2=CC=CC=C2","C14H10O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, methyl ester","gaseous;C8H8O2 : molecular_formula","COC(=O)C1=CC=CC=C1","C8H8O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, methyl ester","gaseous;C8H8O2 : molecular_formula","COC(=O)C1=CC=CC=C1","C8H8O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, p-tert-butyl-","gaseous;C11H14O2 : molecular_formula","CC(C)(C)C1=CC=C(C=C1)C(=O)O","C11H14O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, p-tert-butyl-","gaseous;C11H14O2 : molecular_formula","CC(C)(C)C1=CC=C(C=C1)C(=O)O","C11H14O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, phenyl ester","gaseous;C13H10O2 : molecular_formula","C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2","C13H10O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoic acid, phenyl ester","gaseous;C13H10O2 : molecular_formula","C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2","C13H10O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzonitrile","gaseous;C7H5N : molecular_formula","C1=CC=C(C=C1)C#N","C7H5N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzonitrile","gaseous;C7H5N : molecular_formula","C1=CC=C(C=C1)C#N","C7H5N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzonitrile, 2,4,6-trimethyl-","gaseous;C10H11N : molecular_formula","CC1=CC(=C(C(=C1)C)C#N)C","C10H11N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzonitrile, 2,4,6-trimethyl-","gaseous;C10H11N : molecular_formula","CC1=CC(=C(C(=C1)C)C#N)C","C10H11N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzophenone","gaseous;C13H10O : molecular_formula","C1=CC=C(C=C1)C(=O)C2=CC=CC=C2","C13H10O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzophenone","gaseous;C13H10O : molecular_formula","C1=CC=C(C=C1)C(=O)C2=CC=CC=C2","C13H10O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoxazole","gaseous;C7H5NO : molecular_formula","C1=CC=C2C(=C1)N=CO2","C7H5NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoxazole","gaseous;C7H5NO : molecular_formula","C1=CC=C2C(=C1)N=CO2","C7H5NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoyl(cyclohexyloxy)-carbonylperoxide","gaseous;C14H16O5 : molecular_formula","C1CCC(CC1)OC(=O)OOC(=O)C2=CC=CC=C2","C14H16O5","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoyl(cyclohexyloxy)-carbonylperoxide","gaseous;C14H16O5 : molecular_formula","C1CCC(CC1)OC(=O)OOC(=O)C2=CC=CC=C2","C14H16O5","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoyl peroxide","gaseous;C14H10O4 : molecular_formula","C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2","C14H10O4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoyl peroxide","gaseous;C14H10O4 : molecular_formula","C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2","C14H10O4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoylcarboxyperoxide phenyl ester","gaseous;C14H10O5 : molecular_formula","C1=CC=C(C=C1)C(=O)OOC(=O)OC2=CC=CC=C2","C14H10O5","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoylcarboxyperoxide phenyl ester","gaseous;C14H10O5 : molecular_formula","C1=CC=C(C=C1)C(=O)OOC(=O)OC2=CC=CC=C2","C14H10O5","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoylformic acid","gaseous;C8H6O3 : molecular_formula","C1=CC=C(C=C1)C(=O)C(=O)O","C8H6O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzoylformic acid","gaseous;C8H6O3 : molecular_formula","C1=CC=C(C=C1)C(=O)C(=O)O","C8H6O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzyl alcohol","gaseous;C7H8O : molecular_formula","C1=CC=C(C=C1)CO","C7H8O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzyl alcohol","gaseous;C7H8O : molecular_formula","C1=CC=C(C=C1)CO","C7H8O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzyl methyl ketone","gaseous;C9H10O : molecular_formula","CC(=O)CC1=CC=CC=C1","C9H10O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzyl methyl ketone","gaseous;C9H10O : molecular_formula","CC(=O)CC1=CC=CC=C1","C9H10O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Vinyl radical","gaseous;C2H4 : molecular_formula","C=[CH]","C2H4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Vinyl radical","gaseous;C2H4 : molecular_formula","C=[CH]","C2H4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Vinyl radical","gaseous;C2H4 : molecular_formula","C=[CH]","C2H4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Vinyl radical","gaseous;C2H4 : molecular_formula","C=[CH]","C2H4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzylamine","gaseous;C7H9N : molecular_formula","C1=CC=C(C=C1)CN","C7H9N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzylamine","gaseous;C7H9N : molecular_formula","C1=CC=C(C=C1)CN","C7H9N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzyne","gaseous;C6H4 : molecular_formula","C1=CC#CC=C1","C6H4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzyne","gaseous;C6H4 : molecular_formula","C1=CC#CC=C1","C6H4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Beta-alanine","gaseous;C3H7NO2 : molecular_formula","C(CN)C(=O)O","C3H7NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Beta-alanine","gaseous;C3H7NO2 : molecular_formula","C(CN)C(=O)O","C3H7NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Beta-caran-3-ol","gaseous;C10H18O : molecular_formula","CC1(C2C1CC(CC2)(C)O)C","C10H18O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Beta-caran-3-ol","gaseous;C10H18O : molecular_formula","CC1(C2C1CC(CC2)(C)O)C","C10H18O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["BHT","gaseous;C15H24O : molecular_formula","CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C","C15H24O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["BHT","gaseous;C15H24O : molecular_formula","CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C","C15H24O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bibenzyl","gaseous;C14H14 : molecular_formula","C1=CC=C(C=C1)CCC2=CC=CC=C2","C14H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bibenzyl","gaseous;C14H14 : molecular_formula","C1=CC=C(C=C1)CCC2=CC=CC=C2","C14H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[1.1.0]but-1(3)-ene","gaseous;C4H4 : molecular_formula","C1C2=C1C2","C4H4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[1.1.0]but-1(3)-ene","gaseous;C4H4 : molecular_formula","C1C2=C1C2","C4H4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[1.1.0]butane","gaseous;C4H6 : molecular_formula","C1C2C1C2","C4H6","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[1.1.0]butane","gaseous;C4H6 : molecular_formula","C1C2C1C2","C4H6","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[1.1.0]butane-1-carbonitrile","gaseous;C5H5N : molecular_formula","C1C2C1(C2)C#N","C5H5N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[1.1.0]butane-1-carbonitrile","gaseous;C5H5N : molecular_formula","C1C2C1(C2)C#N","C5H5N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[2.1.0]pent-2-ene","gaseous;C5H6 : molecular_formula","C1C2C1C=C2","C5H6","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[2.1.0]pent-2-ene","gaseous;C5H6 : molecular_formula","C1C2C1C=C2","C5H6","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[2.1.0]pentane","gaseous;C5H8 : molecular_formula","C1CC2C1C2","C5H8","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[2.1.0]pentane","gaseous;C5H8 : molecular_formula","C1CC2C1C2","C5H8","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[2.1.0]pentane-1-carbonitrile","gaseous;C6H7N : molecular_formula","C1CC2(C1C2)C#N","C6H7N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[2.1.0]pentane-1-carbonitrile","gaseous;C6H7N : molecular_formula","C1CC2(C1C2)C#N","C6H7N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[2.1.1]hex-2-ene","gaseous;C6H8 : molecular_formula","C1C2CC1C=C2","C6H8","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[2.1.1]hex-2-ene","gaseous;C6H8 : molecular_formula","C1C2CC1C=C2","C6H8","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[2.2.0]hex-1(4)-ene","gaseous;C6H8 : molecular_formula","C1CC2=C1CC2","C6H8","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[2.2.0]hex-1(4)-ene","gaseous;C6H8 : molecular_formula","C1CC2=C1CC2","C6H8","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[2.2.0]hexane","gaseous;C6H10 : molecular_formula","C1CC2C1CC2","C6H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[2.2.0]hexane","gaseous;C6H10 : molecular_formula","C1CC2C1CC2","C6H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[2.2.0]hexane, 2,3-bis(methylene)-","gaseous;C8H10 : molecular_formula","C=C1C2CCC2C1=C","C8H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[2.2.0]hexane, 2,3-bis(methylene)-","gaseous;C8H10 : molecular_formula","C=C1C2CCC2C1=C","C8H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[2.2.1]hept-2-ene, 5-ethenyl-","gaseous;C9H12 : molecular_formula","C=CC1CC2CC1C=C2","C9H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[2.2.1]hept-2-ene, 5-ethenyl-","gaseous;C9H12 : molecular_formula","C=CC1CC2CC1C=C2","C9H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[2.2.1]hept-2-ene, 5-ethenyl-","gaseous;C9H12 : molecular_formula","C=CC1CC2CC1C=C2","C9H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[2.2.1]hept-2-ene, 5-ethenyl-","gaseous;C9H12 : molecular_formula","C=CC1CC2CC1C=C2","C9H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[2.2.1]heptan-7-ol","gaseous;C7H12O : molecular_formula","C1CC2CCC1C2O","C7H12O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[2.2.1]heptan-7-ol","gaseous;C7H12O : molecular_formula","C1CC2CCC1C2O","C7H12O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[2.2.2]oct-2-ene","gaseous;C8H12 : molecular_formula","C1CC2CCC1C=C2","C8H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[2.2.2]oct-2-ene","gaseous;C8H12 : molecular_formula","C1CC2CCC1C=C2","C8H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo(2.2.2)octan-2-ol","gaseous;C8H14O : molecular_formula","C1CC2CCC1CC2O","C8H14O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo(2.2.2)octan-2-ol","gaseous;C8H14O : molecular_formula","C1CC2CCC1CC2O","C8H14O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[2.2.2]octane","gaseous;C8H14 : molecular_formula","C1CC2CCC1CC2","C8H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[2.2.2]octane","gaseous;C8H14 : molecular_formula","C1CC2CCC1CC2","C8H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[2.2.2]octanone","gaseous;C8H12O : molecular_formula","C1CC2CCC1CC2=O","C8H12O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[2.2.2]octanone","gaseous;C8H12O : molecular_formula","C1CC2CCC1CC2=O","C8H12O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo(3.1.0)hex-2-ene","gaseous;C6H8 : molecular_formula","C1C=CC2C1C2","C6H8","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo(3.1.0)hex-2-ene","gaseous;C6H8 : molecular_formula","C1C=CC2C1C2","C6H8","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.1.0]hexane","gaseous;C6H10 : molecular_formula","C1CC2CC2C1","C6H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.1.0]hexane","gaseous;C6H10 : molecular_formula","C1CC2CC2C1","C6H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.1.0]hexane-1-carbonitrile","gaseous;C7H9N : molecular_formula","C1CC2CC2(C1)C#N","C7H9N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.1.0]hexane-1-carbonitrile","gaseous;C7H9N : molecular_formula","C1CC2CC2(C1)C#N","C7H9N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.2.0]hept-1-ene","gaseous;C7H10 : molecular_formula","C1CC2CCC2=C1","C7H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.2.0]hept-1-ene","gaseous;C7H10 : molecular_formula","C1CC2CCC2=C1","C7H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.2.0]hept-1-ene","gaseous;C7H10 : molecular_formula","C1CC2CCC2=C1","C7H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.2.0]hept-1-ene","gaseous;C7H10 : molecular_formula","C1CC2CCC2=C1","C7H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.2.0]hept-6-ene","gaseous;C7H10 : molecular_formula","C1CC2C=CC2C1","C7H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.2.0]hept-6-ene","gaseous;C7H10 : molecular_formula","C1CC2C=CC2C1","C7H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.2.0]hepta-2,6-diene","gaseous;C7H8 : molecular_formula","C1C=CC2C1C=C2","C7H8","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.2.0]hepta-2,6-diene","gaseous;C7H8 : molecular_formula","C1C=CC2C1C=C2","C7H8","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.2.1]octa-2,6-diene","gaseous;C8H10 : molecular_formula","C1C=CC2CC1C=C2","C8H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.2.1]octa-2,6-diene","gaseous;C8H10 : molecular_formula","C1C=CC2CC1C=C2","C8H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.2.1]octan-2-one","gaseous;C8H12O : molecular_formula","C1CC2CC1CCC2=O","C8H12O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.2.1]octan-2-one","gaseous;C8H12O : molecular_formula","C1CC2CC1CCC2=O","C8H12O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.2.1]octan-3-one","gaseous;C8H12O : molecular_formula","C1CC2CC1CC(=O)C2","C8H12O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.2.1]octan-3-one","gaseous;C8H12O : molecular_formula","C1CC2CC1CC(=O)C2","C8H12O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.2.1]octan-8-one","gaseous;C8H12O : molecular_formula","C1CC2CCC(C1)C2=O","C8H12O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.2.1]octan-8-one","gaseous;C8H12O : molecular_formula","C1CC2CCC(C1)C2=O","C8H12O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.2.2]non-6-ene","gaseous;C9H14 : molecular_formula","C1CC2CCC(C1)C=C2","C9H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.2.2]non-6-ene","gaseous;C9H14 : molecular_formula","C1CC2CCC(C1)C=C2","C9H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.3.1]non-1-ene","gaseous;C9H14 : molecular_formula","C1CC2CCC=C(C1)C2","C9H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.3.1]non-1-ene","gaseous;C9H14 : molecular_formula","C1CC2CCC=C(C1)C2","C9H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo(3.3.1)non-2-ene","gaseous;C9H14 : molecular_formula","C1CC2CC=CC(C1)C2","C9H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo(3.3.1)non-2-ene","gaseous;C9H14 : molecular_formula","C1CC2CC=CC(C1)C2","C9H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo(3.3.1)nonan-3-one","gaseous;C9H14O : molecular_formula","C1CC2CC(C1)CC(=O)C2","C9H14O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo(3.3.1)nonan-3-one","gaseous;C9H14O : molecular_formula","C1CC2CC(C1)CC(=O)C2","C9H14O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.3.1]nonan-9-one","gaseous;C9H14O : molecular_formula","C1CC2CCCC(C1)C2=O","C9H14O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.3.1]nonan-9-one","gaseous;C9H14O : molecular_formula","C1CC2CCCC(C1)C2=O","C9H14O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.3.1]nonane","gaseous;C9H16 : molecular_formula","C1CC2CCCC(C1)C2","C9H16","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.3.1]nonane","gaseous;C9H16 : molecular_formula","C1CC2CCCC(C1)C2","C9H16","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.3.3]undecane","gaseous;C11H20 : molecular_formula","C1CC2CCCC(C1)CCC2","C11H20","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.3.3]undecane","gaseous;C11H20 : molecular_formula","C1CC2CCCC(C1)CCC2","C11H20","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.3.3]undecane","gaseous;C11H20 : molecular_formula","C1CC2CCCC(C1)CCC2","C11H20","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[3.3.3]undecane","gaseous;C11H20 : molecular_formula","C1CC2CCCC(C1)CCC2","C11H20","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.1.0]hept-2-ene","gaseous;C7H10 : molecular_formula","C1CC2CC2C=C1","C7H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.1.0]hept-2-ene","gaseous;C7H10 : molecular_formula","C1CC2CC2C=C1","C7H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.1.0]hept-2-ene, 3,7,7-trimethyl-","gaseous;C10H16 : molecular_formula","CC1=CC2C(C2(C)C)CC1","C10H16","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.1.0]hept-2-ene, 3,7,7-trimethyl-","gaseous;C10H16 : molecular_formula","CC1=CC2C(C2(C)C)CC1","C10H16","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.1.0]heptane","gaseous;C7H12 : molecular_formula","C1CCC2CC2C1","C7H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.1.0]heptane","gaseous;C7H12 : molecular_formula","C1CCC2CC2C1","C7H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.2.0]oct-1(6)-ene","gaseous;C8H12 : molecular_formula","C1CCC2=C(C1)CC2","C8H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.2.0]oct-1(6)-ene","gaseous;C8H12 : molecular_formula","C1CCC2=C(C1)CC2","C8H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.2.0]oct-7-ene","gaseous;C8H12 : molecular_formula","C1CCC2C=CC2C1","C8H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.2.0]oct-7-ene","gaseous;C8H12 : molecular_formula","C1CCC2C=CC2C1","C8H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.2.0]octa-1,3,5-triene","gaseous;C8H8 : molecular_formula","C1CC2=CC=CC=C21","C8H8","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.2.0]octa-1,3,5-triene","gaseous;C8H8 : molecular_formula","C1CC2=CC=CC=C21","C8H8","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.2.0]octa-1,5-diene","gaseous;C8H10 : molecular_formula","C1CC=C2CCC2=C1","C8H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.2.0]octa-1,5-diene","gaseous;C8H10 : molecular_formula","C1CC=C2CCC2=C1","C8H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.2.0]octa-2,4-diene","gaseous;C8H10 : molecular_formula","C1CC2C1C=CC=C2","C8H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.2.0]octa-2,4-diene","gaseous;C8H10 : molecular_formula","C1CC2C1C=CC=C2","C8H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.2.0]octane","gaseous;C8H14 : molecular_formula","C1CCC2CCC2C1","C8H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.2.0]octane","gaseous;C8H14 : molecular_formula","C1CCC2CCC2C1","C8H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.2.1]non-1(2)-ene","gaseous;C9H14 : molecular_formula","C1CC=C2CCC(C1)C2","C9H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.2.1]non-1(2)-ene","gaseous;C9H14 : molecular_formula","C1CC=C2CCC(C1)C2","C9H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.2.1]non-1(8)-ene","gaseous;C9H14 : molecular_formula","C1CCC2=CCC(C1)C2","C9H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.2.1]non-1(8)-ene","gaseous;C9H14 : molecular_formula","C1CCC2=CCC(C1)C2","C9H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4,2,1]non-3-ene","gaseous;C9H14 : molecular_formula","C1CC2CC=CCC1C2","C9H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4,2,1]non-3-ene","gaseous;C9H14 : molecular_formula","C1CC2CC=CCC1C2","C9H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.4.1]undeca-1,3,5,7,9-pentaene","gaseous;C11H10 : molecular_formula","C1C2=CC=CC=C1C=CC=C2","C11H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.4.1]undeca-1,3,5,7,9-pentaene","gaseous;C11H10 : molecular_formula","C1C2=CC=CC=C1C=CC=C2","C11H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.4.1]undeca-1,3,5,8-tetralene","gaseous;C11H12 : molecular_formula","C1C2C=CC=CC1C=CC=C2","C11H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.4.1]undeca-1,3,5,8-tetralene","gaseous;C11H12 : molecular_formula","C1C2C=CC=CC1C=CC=C2","C11H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.4.1]undeca-1,3,5-triene","gaseous;C11H14 : molecular_formula","C1CCC2=CC=CC=C(C1)C2","C11H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[4.4.1]undeca-1,3,5-triene","gaseous;C11H14 : molecular_formula","C1CCC2=CC=CC=C(C1)C2","C11H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[5.1.0]octane","gaseous;C8H14 : molecular_formula","C1CCC2CC2CC1","C8H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[5.1.0]octane","gaseous;C8H14 : molecular_formula","C1CCC2CC2CC1","C8H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[5.3.0]decane","gaseous;C27H22N4OS : molecular_formula","CC1=C(C(=CC=C1)C)N=C2N(C(=O)C(=CC3=C(NN=C3)C4=CC=CC=C4)S2)C5=CC=CC=C5","C27H22N4OS","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[5.3.0]decane","gaseous;C27H22N4OS : molecular_formula","CC1=C(C(=CC=C1)C)N=C2N(C(=O)C(=CC3=C(NN=C3)C4=CC=CC=C4)S2)C5=CC=CC=C5","C27H22N4OS","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[5.3.1]undeca-1,3,5,7,9-pentaene","gaseous;C11H10 : molecular_formula","C1C2=CC=CC1=CC=CC=C2","C11H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[5.3.1]undeca-1,3,5,7,9-pentaene","gaseous;C11H10 : molecular_formula","C1C2=CC=CC1=CC=CC=C2","C11H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[6.2.0]decapentaene","gaseous;C10H8 : molecular_formula","C1=CC=CC2=C(C=C1)C=C2","C10H8","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo[6.2.0]decapentaene","gaseous;C10H8 : molecular_formula","C1=CC=CC2=C(C=C1)C=C2","C10H8","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Biphenyl","gaseous;C12H10 : molecular_formula","C1=CC=C(C=C1)C2=CC=CC=C2","C12H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Biphenyl","gaseous;C12H10 : molecular_formula","C1=CC=C(C=C1)C2=CC=CC=C2","C12H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Biphenylene","gaseous;C12H8 : molecular_formula","C1=CC=C2C(=C1)C3=CC=CC=C23","C12H8","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Biphenylene","gaseous;C12H8 : molecular_formula","C1=CC=C2C(=C1)C3=CC=CC=C23","C12H8","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bis(2,2,2-trinitroethyl)-amine","gaseous;C4H5N7O12 : molecular_formula","C(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])NCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]","C4H5N7O12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bis(2,2,2-trinitroethyl)-amine","gaseous;C4H5N7O12 : molecular_formula","C(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])NCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]","C4H5N7O12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bis(2,2-dinitropropyl)amine","gaseous;C6H11N5O8 : molecular_formula","CC(CNCC(C)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]","C6H11N5O8","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bis(2,2-dinitropropyl)amine","gaseous;C6H11N5O8 : molecular_formula","CC(CNCC(C)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]","C6H11N5O8","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bisisobutyl-N-nitrosoamine","gaseous;C8H18N2O : molecular_formula","CC(C)CN(CC(C)C)N=O","C8H18N2O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bisisobutyl-N-nitrosoamine","gaseous;C8H18N2O : molecular_formula","CC(C)CN(CC(C)C)N=O","C8H18N2O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Buckminsterfullerene","gaseous;C60 : molecular_formula","C12=C3C4=C5C6=C1C7=C8C9=C1C%10=C%11C(=C29)C3=C2C3=C4C4=C5C5=C9C6=C7C6=C7C8=C1C1=C8C%10=C%10C%11=C2C2=C3C3=C4C4=C5C5=C%11C%12=C(C6=C95)C7=C1C1=C%12C5=C%11C4=C3C3=C5C(=C81)C%10=C23","C60","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Buckminsterfullerene","gaseous;C60 : molecular_formula","C12=C3C4=C5C6=C1C7=C8C9=C1C%10=C%11C(=C29)C3=C2C3=C4C4=C5C5=C9C6=C7C6=C7C8=C1C1=C8C%10=C%10C%11=C2C2=C3C3=C4C4=C5C5=C%11C%12=C(C6=C95)C7=C1C1=C%12C5=C%11C4=C3C3=C5C(=C81)C%10=C23","C60","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bullvalene","gaseous;C10H10 : molecular_formula","C1=CC2C3C2C=CC1C=C3","C10H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bullvalene","gaseous;C10H10 : molecular_formula","C1=CC2C3C2C=CC1C=C3","C10H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["But-2-en-2-ol, (E)-","gaseous;C4H8O : molecular_formula","CC=C(C)O","C4H8O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["But-2-en-2-ol, (E)-","gaseous;C4H8O : molecular_formula","CC=C(C)O","C4H8O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["But-2-en-2-ol, (Z)-","gaseous;C4H8O : molecular_formula","CC=C(C)O","C4H8O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["But-2-en-2-ol, (Z)-","gaseous;C4H8O : molecular_formula","CC=C(C)O","C4H8O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanal","gaseous;C4H8O : molecular_formula","CCCC=O","C4H8O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanal","gaseous;C4H8O : molecular_formula","CCCC=O","C4H8O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanamide","gaseous;C4H9NO : molecular_formula","CCCC(=O)N","C4H9NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanamide","gaseous;C4H9NO : molecular_formula","CCCC(=O)N","C4H9NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butane","gaseous;C4H10 : molecular_formula","CCCC","C4H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butane","gaseous;C4H10 : molecular_formula","CCCC","C4H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butane, 1-(ethenyloxy)-","gaseous;C6H12O : molecular_formula","CCCCOC=C","C6H12O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butane, 1-(ethenyloxy)-","gaseous;C6H12O : molecular_formula","CCCCOC=C","C6H12O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butane, 1,1'-[methylenebis(oxy)]bis-","gaseous;C9H20O2 : molecular_formula","CCCCOCOCCCC","C9H20O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butane, 1,1'-[methylenebis(oxy)]bis-","gaseous;C9H20O2 : molecular_formula","CCCCOCOCCCC","C9H20O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butane, 1,1-dimethoxy-","gaseous;C6H14O2 : molecular_formula","CCCC(OC)OC","C6H14O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butane, 1,1-dimethoxy-","gaseous;C6H14O2 : molecular_formula","CCCC(OC)OC","C6H14O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butane, 1-methoxy-","gaseous;C5H12O : molecular_formula","CCCCOC","C5H12O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butane, 1-methoxy-","gaseous;C5H12O : molecular_formula","CCCCOC","C5H12O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butane, 2-(1,1-dimethylethoxy)-","gaseous;C8H18O : molecular_formula","CCC(C)OC(C)(C)C","C8H18O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butane, 2-(1,1-dimethylethoxy)-","gaseous;C8H18O : molecular_formula","CCC(C)OC(C)(C)C","C8H18O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butane, 2,2,3,3-tetramethyl-","gaseous;C8H18 : molecular_formula","CC(C)(C)C(C)(C)C","C8H18","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butane, 2,2,3,3-tetramethyl-","gaseous;C8H18 : molecular_formula","CC(C)(C)C(C)(C)C","C8H18","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butane, 2,2,3-trimethyl-","gaseous;C7H16 : molecular_formula","CC(C)C(C)(C)C","C7H16","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butane, 2,2,3-trimethyl-","gaseous;C7H16 : molecular_formula","CC(C)C(C)(C)C","C7H16","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butane, 2,2-dimethyl-","gaseous;C6H14 : molecular_formula","CCC(C)(C)C","C6H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butane, 2,2-dimethyl-","gaseous;C6H14 : molecular_formula","CCC(C)(C)C","C6H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butane, 2,3-dimethyl-","gaseous;C6H14 : molecular_formula","CC(C)C(C)C","C6H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butane, 2,3-dimethyl-","gaseous;C6H14 : molecular_formula","CC(C)C(C)C","C6H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butane, 2-methoxy-2-methyl-","gaseous;C6H14O : molecular_formula","CCC(C)(C)OC","C6H14O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butane, 2-methoxy-2-methyl-","gaseous;C6H14O : molecular_formula","CCC(C)(C)OC","C6H14O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butane, 2-methyl-","gaseous;C5H12 : molecular_formula","CCC(C)C","C5H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butane, 2-methyl-","gaseous;C5H12 : molecular_formula","CCC(C)C","C5H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanenitrile","gaseous;C4H7N : molecular_formula","CCCC#N","C4H7N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanenitrile","gaseous;C4H7N : molecular_formula","CCCC#N","C4H7N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanenitrile, 2-methyl-","gaseous;C5H9N : molecular_formula","CCC(C)C#N","C5H9N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanenitrile, 2-methyl-","gaseous;C5H9N : molecular_formula","CCC(C)C#N","C5H9N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanoic acid","gaseous;C4H8O2 : molecular_formula","CCCC(=O)O","C4H8O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanoic acid","gaseous;C4H8O2 : molecular_formula","CCCC(=O)O","C4H8O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanoic acid, 1-methylpropyl ester","gaseous;C8H16O2 : molecular_formula","CCCC(=O)OC(C)CC","C8H16O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanoic acid, 1-methylpropyl ester","gaseous;C8H16O2 : molecular_formula","CCCC(=O)OC(C)CC","C8H16O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanoic acid, 2-methyl-","gaseous;C5H10O2 : molecular_formula","CCC(C)C(=O)O","C5H10O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanoic acid, 2-methyl-","gaseous;C5H10O2 : molecular_formula","CCC(C)C(=O)O","C5H10O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanoic acid, 2-methyl-, ethyl ester","gaseous;C7H14O2 : molecular_formula","CCC(C)C(=O)OCC","C7H14O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanoic acid, 2-methyl-, ethyl ester","gaseous;C7H14O2 : molecular_formula","CCC(C)C(=O)OCC","C7H14O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanoic acid, 2-methyl-, methyl ester","gaseous;C6H12O2 : molecular_formula","CCC(C)C(=O)OC","C6H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanoic acid, 2-methyl-, methyl ester","gaseous;C6H12O2 : molecular_formula","CCC(C)C(=O)OC","C6H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanoic acid, 3,3-dimethyl-, methyl ester","gaseous;C7H14O2 : molecular_formula","CC(C)(C)CC(=O)OC","C7H14O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanoic acid, 3,3-dimethyl-, methyl ester","gaseous;C7H14O2 : molecular_formula","CC(C)(C)CC(=O)OC","C7H14O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanoic acid, 3-methyl-","gaseous;C5H10O2 : molecular_formula","CC(C)CC(=O)O","C5H10O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanoic acid, 3-methyl-","gaseous;C5H10O2 : molecular_formula","CC(C)CC(=O)O","C5H10O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanoic acid, 3-methyl-, ethyl ester","gaseous;C7H14O2 : molecular_formula","CCOC(=O)CC(C)C","C7H14O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanoic acid, 3-methyl-, ethyl ester","gaseous;C7H14O2 : molecular_formula","CCOC(=O)CC(C)C","C7H14O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanoic acid, 3-methyl-, methyl ester","gaseous;C6H12O2 : molecular_formula","CC(C)CC(=O)OC","C6H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanoic acid, 3-methyl-, methyl ester","gaseous;C6H12O2 : molecular_formula","CC(C)CC(=O)OC","C6H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanoic acid, 3-oxo-, ethyl ester","gaseous;C6H10O3 : molecular_formula","CCOC(=O)CC(=O)C","C6H10O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanoic acid, 3-oxo-, ethyl ester","gaseous;C6H10O3 : molecular_formula","CCOC(=O)CC(=O)C","C6H10O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanoic acid, cyclohexyl ester","gaseous;C10H18O2 : molecular_formula","CCCC(=O)OC1CCCCC1","C10H18O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanoic acid, cyclohexyl ester","gaseous;C10H18O2 : molecular_formula","CCCC(=O)OC1CCCCC1","C10H18O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanoic acid, ethyl ester","gaseous;C6H12O2 : molecular_formula","CCCC(=O)OCC","C6H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butanoic acid, ethyl ester","gaseous;C6H12O2 : molecular_formula","CCCC(=O)OCC","C6H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methyl propyl ether","gaseous;C4H10O : molecular_formula","CCCOC","C4H10O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methyl propyl ether","gaseous;C4H10O : molecular_formula","CCCOC","C4H10O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methyl propyl ether","gaseous;C4H10O : molecular_formula","CCCOC","C4H10O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methyl propyl ether","gaseous;C4H10O : molecular_formula","CCCOC","C4H10O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butyl 2-methylbutanoate","gaseous;C9H18O2 : molecular_formula","CCCCOC(=O)C(C)CC","C9H18O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butyl 2-methylbutanoate","gaseous;C9H18O2 : molecular_formula","CCCCOC(=O)C(C)CC","C9H18O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butyl 2-methylbutanoate","gaseous;C9H18O2 : molecular_formula","CCCCOC(=O)C(C)CC","C9H18O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butyl 2-methylbutanoate","gaseous;C9H18O2 : molecular_formula","CCCCOC(=O)C(C)CC","C9H18O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butyl 2-methylbutanoate","gaseous;C9H18O2 : molecular_formula","CCCCOC(=O)C(C)CC","C9H18O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butyl 2-methylbutanoate","gaseous;C9H18O2 : molecular_formula","CCCCOC(=O)C(C)CC","C9H18O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butyl 2-methylbutanoate","gaseous;C9H18O2 : molecular_formula","CCCCOC(=O)C(C)CC","C9H18O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butyl 2-methylbutanoate","gaseous;C9H18O2 : molecular_formula","CCCCOC(=O)C(C)CC","C9H18O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butylated hydroxytoluene","gaseous;C15H24O : molecular_formula","CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C","C15H24O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butylated hydroxytoluene","gaseous;C15H24O : molecular_formula","CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C","C15H24O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butylmethyldiazene","gaseous;C5H12N2 : molecular_formula","CCCCN=NC","C5H12N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butylmethyldiazene","gaseous;C5H12N2 : molecular_formula","CCCCN=NC","C5H12N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butyric acid, neopentyl ester","gaseous;C9H18O2 : molecular_formula","CCCC(=O)OCC(C)(C)C","C9H18O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Butyric acid, neopentyl ester","gaseous;C9H18O2 : molecular_formula","CCCC(=O)OCC(C)(C)C","C9H18O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["C2H5C(CH3)2ONO","gaseous;C5H11NO2 : molecular_formula","CCC(C)(C)ON=O","C5H11NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["C2H5C(CH3)2ONO","gaseous;C5H11NO2 : molecular_formula","CCC(C)(C)ON=O","C5H11NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Camphene","gaseous;C10H16 : molecular_formula","CC1(C2CCC(C2)C1=C)C","C10H16","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Camphene","gaseous;C10H16 : molecular_formula","CC1(C2CCC(C2)C1=C)C","C10H16","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Camphor","gaseous;C10H16O : molecular_formula","CC1(C2CCC1(C(=O)C2)C)C","C10H16O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Camphor","gaseous;C10H16O : molecular_formula","CC1(C2CCC1(C(=O)C2)C)C","C10H16O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Caprolactam","gaseous;C6H11NO : molecular_formula","C1CCC(=O)NCC1","C6H11NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Caprolactam","gaseous;C6H11NO : molecular_formula","C1CCC(=O)NCC1","C6H11NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbamic acid, methyl ester","gaseous;C2H5NO2 : molecular_formula","COC(=O)N","C2H5NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbamic acid, methyl ester","gaseous;C2H5NO2 : molecular_formula","COC(=O)N","C2H5NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbazole","gaseous;C12H9N : molecular_formula","C1=CC=C2C(=C1)C3=CC=CC=C3N2","C12H9N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbazole","gaseous;C12H9N : molecular_formula","C1=CC=C2C(=C1)C3=CC=CC=C3N2","C12H9N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbon","gaseous;C5H4 : molecular_formula","C=C=C=C=C","C5H4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbon","gaseous;CH4 : molecular_formula","C","CH4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbon","gaseous;C5H4 : molecular_formula","C=C=C=C=C","C5H4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbon","gaseous;CH4 : molecular_formula","C","CH4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbon","gaseous;C5H4 : molecular_formula","C=C=C=C=C","C5H4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbon","gaseous;CH4 : molecular_formula","C","CH4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbon","gaseous;C5H4 : molecular_formula","C=C=C=C=C","C5H4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbon","gaseous;CH4 : molecular_formula","C","CH4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbon","gaseous;C5H4 : molecular_formula","C=C=C=C=C","C5H4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbon","gaseous;CH4 : molecular_formula","C","CH4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbon","gaseous;C5H4 : molecular_formula","C=C=C=C=C","C5H4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbon","gaseous;CH4 : molecular_formula","C","CH4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbon dioxide","gaseous;CO2 : molecular_formula","C(=O)=O","CO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbon dioxide","gaseous;CO2 : molecular_formula","C(=O)=O","CO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbon dioxide","gaseous;CO2 : molecular_formula","C(=O)=O","CO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbon dioxide","gaseous;CO2 : molecular_formula","C(=O)=O","CO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbon monoxide","gaseous;CO : molecular_formula","[C-]#[O+]","CO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbon monoxide","gaseous;CO : molecular_formula","[C-]#[O+]","CO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbon monoxide","gaseous;CO : molecular_formula","[C-]#[O+]","CO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbon monoxide","gaseous;CO : molecular_formula","[C-]#[O+]","CO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbon trimer","gaseous;C3H4 : molecular_formula","C=C=C","C3H4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbon trimer","gaseous;C3H4 : molecular_formula","C=C=C","C3H4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbonic acid, diethyl ester","gaseous;C5H10O3 : molecular_formula","CCOC(=O)OCC","C5H10O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbonic acid, diethyl ester","gaseous;C5H10O3 : molecular_formula","CCOC(=O)OCC","C5H10O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbonic acid cyclohexylmethyl ester","gaseous;C8H14O3 : molecular_formula","COC(=O)OC1CCCCC1","C8H14O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbonic acid cyclohexylmethyl ester","gaseous;C8H14O3 : molecular_formula","COC(=O)OC1CCCCC1","C8H14O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbonic acid dicyclohexyl ester","gaseous;C13H22O3 : molecular_formula","C1CCC(CC1)OC(=O)OC2CCCCC2","C13H22O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Carbonic acid dicyclohexyl ester","gaseous;C13H22O3 : molecular_formula","C1CCC(CC1)OC(=O)OC2CCCCC2","C13H22O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["CH3CH2CH(CH3)ONO","gaseous;C4H9NO2 : molecular_formula","CCC(C)ON=O","C4H9NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["CH3CH2CH(CH3)ONO","gaseous;C4H9NO2 : molecular_formula","CCC(C)ON=O","C4H9NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Chrysene","gaseous;C18H12 : molecular_formula","C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43","C18H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Chrysene","gaseous;C18H12 : molecular_formula","C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43","C18H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Chrysene, 5,6-dimethyl-","gaseous;C20H16 : molecular_formula","CC1=C(C2=C(C=CC3=CC=CC=C32)C4=CC=CC=C14)C","C20H16","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Chrysene, 5,6-dimethyl-","gaseous;C20H16 : molecular_formula","CC1=C(C2=C(C=CC3=CC=CC=C32)C4=CC=CC=C14)C","C20H16","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-1,2-Diethylcyclopropane","gaseous;C7H14 : molecular_formula","CCC1CC1CC","C7H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-1,2-Diethylcyclopropane","gaseous;C7H14 : molecular_formula","CCC1CC1CC","C7H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-1,2-Divinylcyclobutane","gaseous;C8H12 : molecular_formula","C=CC1CCC1C=C","C8H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-1,2-Divinylcyclobutane","gaseous;C8H12 : molecular_formula","C=CC1CCC1C=C","C8H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-1,2-Epoxycycloheptane","gaseous;C7H12O : molecular_formula","C1CCC2C(O2)CC1","C7H12O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-1,2-Epoxycycloheptane","gaseous;C7H12O : molecular_formula","C1CCC2C(O2)CC1","C7H12O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-1,2-Epoxycyclooctane","gaseous;C8H14O : molecular_formula","C1CCCC2C(O2)CC1","C8H14O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-1,2-Epoxycyclooctane","gaseous;C8H14O : molecular_formula","C1CCCC2C(O2)CC1","C8H14O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-1,2-Epoxycyclopentane","gaseous;C5H8O : molecular_formula","C1CC2C(C1)O2","C5H8O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-1,2-Epoxycyclopentane","gaseous;C5H8O : molecular_formula","C1CC2C(C1)O2","C5H8O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-2-Methyl-1-vinylcyclopropane","gaseous;C6H10 : molecular_formula","CC1CC1C=C","C6H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-2-Methyl-1-vinylcyclopropane","gaseous;C6H10 : molecular_formula","CC1CC1C=C","C6H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-2-Methyl-1-vinylcyclopropane","gaseous;C6H10 : molecular_formula","CC1CC1C=C","C6H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-2-Methyl-1-vinylcyclopropane","gaseous;C6H10 : molecular_formula","CC1CC1C=C","C6H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-2-Methyl-1-vinylcyclopropane","gaseous;C6H10 : molecular_formula","CC1CC1C=C","C6H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-2-Methyl-1-vinylcyclopropane","gaseous;C6H10 : molecular_formula","CC1CC1C=C","C6H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-2,2,4,6-Tetramethyl-1,3-dioxane","gaseous;C8H16O2 : molecular_formula","CC1CC(OC(O1)(C)C)C","C8H16O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-2,2,4,6-Tetramethyl-1,3-dioxane","gaseous;C8H16O2 : molecular_formula","CC1CC(OC(O1)(C)C)C","C8H16O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-2,3-Epoxybicyclo[2.2.1]heptane","gaseous;C7H10O : molecular_formula","C1CC2CC1C3C2O3","C7H10O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-2,3-Epoxybicyclo[2.2.1]heptane","gaseous;C7H10O : molecular_formula","C1CC2CC1C3C2O3","C7H10O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-2,4,6-Trimethyl-1,3,5-trioxane","gaseous;C6H12O3 : molecular_formula","CC1OC(OC(O1)C)C","C6H12O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-2,4,6-Trimethyl-1,3,5-trioxane","gaseous;C6H12O3 : molecular_formula","CC1OC(OC(O1)C)C","C6H12O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-2,4-Dimethyl-1,3-dioxane","gaseous;C6H12O2 : molecular_formula","CC1CCOC(O1)C","C6H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-2,4-Dimethyl-1,3-dioxane","gaseous;C6H12O2 : molecular_formula","CC1CCOC(O1)C","C6H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-3,7a-H-cis-5,8-H-3,5-Dimethylpyrrolizidine","gaseous;C9H17N : molecular_formula","CC1CCC2N1C(CC2)C","C9H17N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-3,7a-H-cis-5,8-H-3,5-Dimethylpyrrolizidine","gaseous;C9H17N : molecular_formula","CC1CCC2N1C(CC2)C","C9H17N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-Bicyclo[3.2.0]hept-2-ene","gaseous;C7H10 : molecular_formula","C1CC2C1CC=C2","C7H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-Bicyclo[3.2.0]hept-2-ene","gaseous;C7H10 : molecular_formula","C1CC2C1CC=C2","C7H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-Bicyclo[3.3.0]-octan-2-one","gaseous;C8H12O : molecular_formula","C1CC2CCC(=O)C2C1","C8H12O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-Bicyclo[3.3.0]-octan-2-one","gaseous;C8H12O : molecular_formula","C1CC2CCC(=O)C2C1","C8H12O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-Bicyclo[4.1.0]hept-3-ene","gaseous;C7H10 : molecular_formula","C1C=CCC2C1C2","C7H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-Bicyclo[4.1.0]hept-3-ene","gaseous;C7H10 : molecular_formula","C1C=CCC2C1C2","C7H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-Bicyclo[4.3.0]nona-3,7-diene","gaseous;C9H12 : molecular_formula","C1C=CCC2C1CC=C2","C9H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-Bicyclo[4.3.0]nona-3,7-diene","gaseous;C9H12 : molecular_formula","C1C=CCC2C1CC=C2","C9H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-Bicyclo[5.1.0]octane","gaseous;C8H14 : molecular_formula","C1CCC2CC2CC1","C8H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-Bicyclo[5.1.0]octane","gaseous;C8H14 : molecular_formula","C1CCC2CC2CC1","C8H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-Bicyclo[6.1.0]nonane","gaseous;C9H16 : molecular_formula","C1CCCC2CC2CC1","C9H16","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-Bicyclo[6.1.0]nonane","gaseous;C9H16 : molecular_formula","C1CCCC2CC2CC1","C9H16","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis,cis-1,3-Cyclooctadiene","gaseous;C8H12 : molecular_formula","C1CCC=CC=CC1","C8H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis,cis-1,3-Cyclooctadiene","gaseous;C8H12 : molecular_formula","C1CCC=CC=CC1","C8H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-Cyclooctene","gaseous;C8H14 : molecular_formula","C1CCCC=CCC1","C8H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["cis-Cyclooctene","gaseous;C8H14 : molecular_formula","C1CCCC=CCC1","C8H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Coronene","gaseous;C24H12 : molecular_formula","C1=CC2=C3C4=C1C=CC5=C4C6=C(C=C5)C=CC7=C6C3=C(C=C2)C=C7","C24H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Coronene","gaseous;C24H12 : molecular_formula","C1=CC2=C3C4=C1C=CC5=C4C6=C(C=C5)C=CC7=C6C3=C(C=C2)C=C7","C24H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Coumarin","gaseous;C9H6O2 : molecular_formula","C1=CC=C2C(=C1)C=CC(=O)O2","C9H6O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Coumarin","gaseous;C9H6O2 : molecular_formula","C1=CC=C2C(=C1)C=CC(=O)O2","C9H6O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Crotonic acid","gaseous;C4H6O2 : molecular_formula","CC=CC(=O)O","C4H6O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Crotonic acid","gaseous;C4H6O2 : molecular_formula","CC=CC(=O)O","C4H6O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cubane","gaseous;C8H8 : molecular_formula","C12C3C4C1C5C2C3C45","C8H8","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cubane","gaseous;C8H8 : molecular_formula","C12C3C4C1C5C2C3C45","C8H8","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyano radical","gaseous;C2H8N2 : molecular_formula","C(CN)N","C2H8N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyano radical","gaseous;C2H8N2 : molecular_formula","C(CN)N","C2H8N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyanogen","gaseous;C2H8N2 : molecular_formula","C(CN)N","C2H8N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyanogen","gaseous;C2H8N2 : molecular_formula","C(CN)N","C2H8N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyanogen azide","gaseous;CN4 : molecular_formula","C(#N)N=[N+]=[N-]","CN4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyanogen azide","gaseous;CN4 : molecular_formula","C(#N)N=[N+]=[N-]","CN4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyanoketene","gaseous;C3HNO : molecular_formula","C(=C=O)C#N","C3HNO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyanoketene","gaseous;C3HNO : molecular_formula","C(=C=O)C#N","C3HNO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclobutane, 1,2-bis(methylene)-","gaseous;C6H8 : molecular_formula","C=C1CCC1=C","C6H8","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclobutane, 1,2-bis(methylene)-","gaseous;C6H8 : molecular_formula","C=C1CCC1=C","C6H8","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclobutane, ethyl-","gaseous;C6H12 : molecular_formula","CCC1CCC1","C6H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclobutane, ethyl-","gaseous;C6H12 : molecular_formula","CCC1CCC1","C6H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclobutane, methylene-","gaseous;C5H8 : molecular_formula","C=C1CCC1","C5H8","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclobutane, methylene-","gaseous;C5H8 : molecular_formula","C=C1CCC1","C5H8","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclobutanecarbonitrile","gaseous;C5H7N : molecular_formula","C1CC(C1)C#N","C5H7N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclobutanecarbonitrile","gaseous;C5H7N : molecular_formula","C1CC(C1)C#N","C5H7N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclobutanecarboxylic acid methyl ester","gaseous;C6H10O2 : molecular_formula","COC(=O)C1CCC1","C6H10O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclobutanecarboxylic acid methyl ester","gaseous;C6H10O2 : molecular_formula","COC(=O)C1CCC1","C6H10O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclobutanol","gaseous;C4H8O : molecular_formula","C1CC(C1)O","C4H8O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclobutanol","gaseous;C4H8O : molecular_formula","C1CC(C1)O","C4H8O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclobutanone","gaseous;C4H6O : molecular_formula","C1CC(=O)C1","C4H6O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclobutanone","gaseous;C4H6O : molecular_formula","C1CC(=O)C1","C4H6O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclobutene","gaseous;C4H6 : molecular_formula","C1CC=C1","C4H6","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclobutene","gaseous;C4H6 : molecular_formula","C1CC=C1","C4H6","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclobutylamine","gaseous;C4H9N : molecular_formula","C1CC(C1)N","C4H9N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclobutylamine","gaseous;C4H9N : molecular_formula","C1CC(C1)N","C4H9N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclodecanone","gaseous;C10H18O : molecular_formula","C1CCCCC(=O)CCCC1","C10H18O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclodecanone","gaseous;C10H18O : molecular_formula","C1CCCCC(=O)CCCC1","C10H18O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclododecanone","gaseous;C12H22O : molecular_formula","C1CCCCCC(=O)CCCCC1","C12H22O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclododecanone","gaseous;C12H22O : molecular_formula","C1CCCCCC(=O)CCCCC1","C12H22O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cycloheptanone","gaseous;C7H12O : molecular_formula","C1CCCC(=O)CC1","C7H12O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cycloheptanone","gaseous;C7H12O : molecular_formula","C1CCCC(=O)CC1","C7H12O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexanamine","gaseous;C6H13N : molecular_formula","C1CCC(CC1)N","C6H13N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexanamine","gaseous;C6H13N : molecular_formula","C1CCC(CC1)N","C6H13N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane","gaseous;C6H12 : molecular_formula","C1CCCCC1","C6H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane","gaseous;C6H12 : molecular_formula","C1CCCCC1","C6H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane, 1,1-dimethoxy-","gaseous;C8H16O2 : molecular_formula","COC1(CCCCC1)OC","C8H16O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane, 1,1-dimethoxy-","gaseous;C8H16O2 : molecular_formula","COC1(CCCCC1)OC","C8H16O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane, 1,3-bis(methylene)-","gaseous;C8H12 : molecular_formula","C=C1CCCC(=C)C1","C8H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane, 1,3-bis(methylene)-","gaseous;C8H12 : molecular_formula","C=C1CCCC(=C)C1","C8H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane, 1,4-bis(methylene)-","gaseous;C8H12 : molecular_formula","C=C1CCC(=C)CC1","C8H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane, 1,4-bis(methylene)-","gaseous;C8H12 : molecular_formula","C=C1CCC(=C)CC1","C8H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane, azido-","gaseous;C6H11N3 : molecular_formula","C1CCC(CC1)N=[N+]=[N-]","C6H11N3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane, azido-","gaseous;C6H11N3 : molecular_formula","C1CCC(CC1)N=[N+]=[N-]","C6H11N3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane, butyl-","gaseous;C10H20 : molecular_formula","CCCCC1CCCCC1","C10H20","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane, butyl-","gaseous;C10H20 : molecular_formula","CCCCC1CCCCC1","C10H20","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane, decyl-","gaseous;C16H32 : molecular_formula","CCCCCCCCCCC1CCCCC1","C16H32","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane, decyl-","gaseous;C16H32 : molecular_formula","CCCCCCCCCCC1CCCCC1","C16H32","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane, ethyl-","gaseous;C8H16 : molecular_formula","CCC1CCCCC1","C8H16","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane, ethyl-","gaseous;C8H16 : molecular_formula","CCC1CCCCC1","C8H16","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane, hexyl-","gaseous;C12H24 : molecular_formula","CCCCCCC1CCCCC1","C12H24","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane, hexyl-","gaseous;C12H24 : molecular_formula","CCCCCCC1CCCCC1","C12H24","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane, methyl-","gaseous;C7H14 : molecular_formula","CC1CCCCC1","C7H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane, methyl-","gaseous;C7H14 : molecular_formula","CC1CCCCC1","C7H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane, octyl-","gaseous;C14H28 : molecular_formula","CCCCCCCCC1CCCCC1","C14H28","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane, octyl-","gaseous;C14H28 : molecular_formula","CCCCCCCCC1CCCCC1","C14H28","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane, pentyl-","gaseous;C11H22 : molecular_formula","CCCCCC1CCCCC1","C11H22","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane, pentyl-","gaseous;C11H22 : molecular_formula","CCCCCC1CCCCC1","C11H22","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane, propyl-","gaseous;C9H18 : molecular_formula","CCCC1CCCCC1","C9H18","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane, propyl-","gaseous;C9H18 : molecular_formula","CCCC1CCCCC1","C9H18","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane, tetradecyl-","gaseous;C20H40 : molecular_formula","CCCCCCCCCCCCCCC1CCCCC1","C20H40","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane, tetradecyl-","gaseous;C20H40 : molecular_formula","CCCCCCCCCCCCCCC1CCCCC1","C20H40","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane, undecyl-","gaseous;C17H34 : molecular_formula","CCCCCCCCCCCC1CCCCC1","C17H34","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane, undecyl-","gaseous;C17H34 : molecular_formula","CCCCCCCCCCCC1CCCCC1","C17H34","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexanecarbonitrile","gaseous;C7H11N : molecular_formula","C1CCC(CC1)C#N","C7H11N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexanecarbonitrile","gaseous;C7H11N : molecular_formula","C1CCC(CC1)C#N","C7H11N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexanecarbonitrile, 1-(1-piperidinyl)-","gaseous;C12H20N2 : molecular_formula","C1CCC(CC1)(C#N)N2CCCCC2","C12H20N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexanecarbonitrile, 1-(1-piperidinyl)-","gaseous;C12H20N2 : molecular_formula","C1CCC(CC1)(C#N)N2CCCCC2","C12H20N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexanol","gaseous;C6H12O : molecular_formula","C1CCC(CC1)O","C6H12O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexanol","gaseous;C6H12O : molecular_formula","C1CCC(CC1)O","C6H12O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexanol, 2-methyl-, cis-","gaseous;C7H14O : molecular_formula","CC1CCCCC1O","C7H14O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexanol, 2-methyl-, cis-","gaseous;C7H14O : molecular_formula","CC1CCCCC1O","C7H14O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexanone","gaseous;C6H10O : molecular_formula","C1CCC(=O)CC1","C6H10O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexanone","gaseous;C6H10O : molecular_formula","C1CCC(=O)CC1","C6H10O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexanone, 2-cyclohexylidene-","gaseous;C12H18O : molecular_formula","C1CCC(=C2CCCCC2=O)CC1","C12H18O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexanone, 2-cyclohexylidene-","gaseous;C12H18O : molecular_formula","C1CCC(=C2CCCCC2=O)CC1","C12H18O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexanone, oxime","gaseous;C6H11NO : molecular_formula","C1CCC(=NO)CC1","C6H11NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexanone, oxime","gaseous;C6H11NO : molecular_formula","C1CCC(=NO)CC1","C6H11NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexene","gaseous;C6H10 : molecular_formula","C1CCC=CC1","C6H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexene","gaseous;C6H10 : molecular_formula","C1CCC=CC1","C6H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexene, 1-ethyl-","gaseous;C8H14 : molecular_formula","CCC1=CCCCC1","C8H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexene, 1-ethyl-","gaseous;C8H14 : molecular_formula","CCC1=CCCCC1","C8H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexene, 1-methoxy-","gaseous;C7H12O : molecular_formula","COC1=CCCCC1","C7H12O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexene, 1-methoxy-","gaseous;C7H12O : molecular_formula","COC1=CCCCC1","C7H12O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexene, 1-methyl-","gaseous;C7H12 : molecular_formula","CC1=CCCCC1","C7H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexene, 1-methyl-","gaseous;C7H12 : molecular_formula","CC1=CCCCC1","C7H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexene, 1-methyl-4-(1-methylethyl)-","gaseous;C10H18 : molecular_formula","CC1=CCC(CC1)C(C)C","C10H18","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexene, 1-methyl-4-(1-methylethyl)-","gaseous;C10H18 : molecular_formula","CC1=CCC(CC1)C(C)C","C10H18","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexene, 4-ethenyl-","gaseous;C8H12 : molecular_formula","C=CC1CCC=CC1","C8H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexene, 4-ethenyl-","gaseous;C8H12 : molecular_formula","C=CC1CCC=CC1","C8H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexene, 4-methyl-1-(1-methylethyl)-","gaseous;C10H18 : molecular_formula","CC1CCC(=CC1)C(C)C","C10H18","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexene, 4-methyl-1-(1-methylethyl)-","gaseous;C10H18 : molecular_formula","CC1CCC(=CC1)C(C)C","C10H18","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexene oxide","gaseous;C6H10O : molecular_formula","C1CCC2C(C1)O2","C6H10O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexene oxide","gaseous;C6H10O : molecular_formula","C1CCC2C(C1)O2","C6H10O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexyl hydroperoxide","gaseous;C6H12O2 : molecular_formula","C1CCC(CC1)OO","C6H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexyl hydroperoxide","gaseous;C6H12O2 : molecular_formula","C1CCC(CC1)OO","C6H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclononanone","gaseous;C9H16O : molecular_formula","C1CCCCC(=O)CCC1","C9H16O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclononanone","gaseous;C9H16O : molecular_formula","C1CCCCC(=O)CCC1","C9H16O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclooctane","gaseous;C8H16 : molecular_formula","C1CCCCCCC1","C8H16","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclooctane","gaseous;C8H16 : molecular_formula","C1CCCCCCC1","C8H16","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclooctanone","gaseous;C8H14O : molecular_formula","C1CCCC(=O)CCC1","C8H14O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclooctanone","gaseous;C8H14O : molecular_formula","C1CCCC(=O)CCC1","C8H14O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane, methylene-","gaseous;C6H10 : molecular_formula","C=C1CCCC1","C6H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane, methylene-","gaseous;C6H10 : molecular_formula","C=C1CCCC1","C6H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane, methylene-","gaseous;C6H10 : molecular_formula","C=C1CCCC1","C6H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane, methylene-","gaseous;C6H10 : molecular_formula","C=C1CCCC1","C6H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentanamine","gaseous;C5H11N : molecular_formula","C1CCC(C1)N","C5H11N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentanamine","gaseous;C5H11N : molecular_formula","C1CCC(C1)N","C5H11N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane","gaseous;C5H10 : molecular_formula","C1CCCC1","C5H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane","gaseous;C5H10 : molecular_formula","C1CCCC1","C5H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane, 1,1-dimethyl-","gaseous;C7H14 : molecular_formula","CC1(CCCC1)C","C7H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane, 1,1-dimethyl-","gaseous;C7H14 : molecular_formula","CC1(CCCC1)C","C7H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane, 1,2-dimethyl-, cis-","gaseous;C7H14 : molecular_formula","CC1CCCC1C","C7H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane, 1,2-dimethyl-, cis-","gaseous;C7H14 : molecular_formula","CC1CCCC1C","C7H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane, 1,2-dimethyl-, trans-","gaseous;C7H14 : molecular_formula","CC1CCCC1C","C7H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane, 1,2-dimethyl-, trans-","gaseous;C7H14 : molecular_formula","CC1CCCC1C","C7H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane, 1,3-dimethyl-, cis-","gaseous;C7H14 : molecular_formula","CC1CCC(C1)C","C7H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane, 1,3-dimethyl-, cis-","gaseous;C7H14 : molecular_formula","CC1CCC(C1)C","C7H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane, 1,3-dimethyl-, trans-","gaseous;C7H14 : molecular_formula","CC1CCC(C1)C","C7H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane, 1,3-dimethyl-, trans-","gaseous;C7H14 : molecular_formula","CC1CCC(C1)C","C7H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane, butyl-","gaseous;C9H18 : molecular_formula","CCCCC1CCCC1","C9H18","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane, butyl-","gaseous;C9H18 : molecular_formula","CCCCC1CCCC1","C9H18","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane, ethyl-","gaseous;C7H14 : molecular_formula","CCC1CCCC1","C7H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane, ethyl-","gaseous;C7H14 : molecular_formula","CCC1CCCC1","C7H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane, hexyl-","gaseous;C11H22 : molecular_formula","CCCCCCC1CCCC1","C11H22","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane, hexyl-","gaseous;C11H22 : molecular_formula","CCCCCCC1CCCC1","C11H22","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane, methyl-","gaseous;C6H12 : molecular_formula","CC1CCCC1","C6H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane, methyl-","gaseous;C6H12 : molecular_formula","CC1CCCC1","C6H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane, pentyl-","gaseous;C10H20 : molecular_formula","CCCCCC1CCCC1","C10H20","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane, pentyl-","gaseous;C10H20 : molecular_formula","CCCCCC1CCCC1","C10H20","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane, propyl-","gaseous;C8H16 : molecular_formula","CCCC1CCCC1","C8H16","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane, propyl-","gaseous;C8H16 : molecular_formula","CCCC1CCCC1","C8H16","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane,1,2-bis(methylene)-","gaseous;C7H10 : molecular_formula","C=C1CCCC1=C","C7H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentane,1,2-bis(methylene)-","gaseous;C7H10 : molecular_formula","C=C1CCCC1=C","C7H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentanecarbonitrile","gaseous;C6H9N : molecular_formula","C1CCC(C1)C#N","C6H9N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentanecarbonitrile","gaseous;C6H9N : molecular_formula","C1CCC(C1)C#N","C6H9N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentanol","gaseous;C5H10O : molecular_formula","C1CCC(C1)O","C5H10O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentanol","gaseous;C5H10O : molecular_formula","C1CCC(C1)O","C5H10O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentanol, 1-methyl-","gaseous;C6H12O : molecular_formula","CC1(CCCC1)O","C6H12O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentanol, 1-methyl-","gaseous;C6H12O : molecular_formula","CC1(CCCC1)O","C6H12O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentanone","gaseous;C5H8O : molecular_formula","C1CCC(=O)C1","C5H8O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentanone","gaseous;C5H8O : molecular_formula","C1CCC(=O)C1","C5H8O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentene","gaseous;C5H8 : molecular_formula","C1CC=CC1","C5H8","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentene","gaseous;C5H8 : molecular_formula","C1CC=CC1","C5H8","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentene, 1,2-dimethyl-","gaseous;C7H12 : molecular_formula","CC1=C(CCC1)C","C7H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentene, 1,2-dimethyl-","gaseous;C7H12 : molecular_formula","CC1=C(CCC1)C","C7H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentene, 1-ethyl-","gaseous;C7H12 : molecular_formula","CCC1=CCCC1","C7H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentene, 1-ethyl-","gaseous;C7H12 : molecular_formula","CCC1=CCCC1","C7H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentene, 1-methyl-","gaseous;C6H10 : molecular_formula","CC1=CCCC1","C6H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentene, 1-methyl-","gaseous;C6H10 : molecular_formula","CC1=CCCC1","C6H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentene, 3-ethyl-","gaseous;C7H12 : molecular_formula","CCC1CCC=C1","C7H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentene, 3-ethyl-","gaseous;C7H12 : molecular_formula","CCC1CCC=C1","C7H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentene, 3-methyl-","gaseous;C6H10 : molecular_formula","CC1CCC=C1","C6H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentene, 3-methyl-","gaseous;C6H10 : molecular_formula","CC1CCC=C1","C6H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentene, 4-methyl-","gaseous;C6H10 : molecular_formula","CC1CC=CC1","C6H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopentene, 4-methyl-","gaseous;C6H10 : molecular_formula","CC1CC=CC1","C6H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopropane","gaseous;C3H6 : molecular_formula","C1CC1","C3H6","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopropane","gaseous;C3H6 : molecular_formula","C1CC1","C3H6","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopropane, 1,1-diethenyl-","gaseous;C7H10 : molecular_formula","C=CC1(CC1)C=C","C7H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopropane, 1,1-diethenyl-","gaseous;C7H10 : molecular_formula","C=CC1(CC1)C=C","C7H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopropane, 1,1-diethynyl-","gaseous;C7H6 : molecular_formula","C#CC1(CC1)C#C","C7H6","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopropane, 1,1-diethynyl-","gaseous;C7H6 : molecular_formula","C#CC1(CC1)C#C","C7H6","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopropane, 1,1-dimethyl-","gaseous;C5H10 : molecular_formula","CC1(CC1)C","C5H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopropane, 1,1-dimethyl-","gaseous;C5H10 : molecular_formula","CC1(CC1)C","C5H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopropane, tris(methylene)-","gaseous;C6H6 : molecular_formula","C=C1C(=C)C1=C","C6H6","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopropane, tris(methylene)-","gaseous;C6H6 : molecular_formula","C=C1C(=C)C1=C","C6H6","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopropanecarbonitrile","gaseous;C4H5N : molecular_formula","C1CC1C#N","C4H5N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopropanecarbonitrile","gaseous;C4H5N : molecular_formula","C1CC1C#N","C4H5N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopropanecarboxylic acid, methyl ester","gaseous;C5H8O2 : molecular_formula","COC(=O)C1CC1","C5H8O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopropanecarboxylic acid, methyl ester","gaseous;C5H8O2 : molecular_formula","COC(=O)C1CC1","C5H8O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopropanone","gaseous;C3H4O : molecular_formula","C1CC1=O","C3H4O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopropanone","gaseous;C3H4O : molecular_formula","C1CC1=O","C3H4O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopropylacetylene","gaseous;C5H6 : molecular_formula","C#CC1CC1","C5H6","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopropylacetylene","gaseous;C5H6 : molecular_formula","C#CC1CC1","C5H6","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopropylamine","gaseous;C3H7N : molecular_formula","C1CC1N","C3H7N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclopropylamine","gaseous;C3H7N : molecular_formula","C1CC1N","C3H7N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclotetradecane","gaseous;C14H28 : molecular_formula","C1CCCCCCCCCCCCC1","C14H28","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclotetradecane","gaseous;C14H28 : molecular_formula","C1CCCCCCCCCCCCC1","C14H28","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cycloundecanone","gaseous;C11H20O : molecular_formula","C1CCCCCC(=O)CCCC1","C11H20O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cycloundecanone","gaseous;C11H20O : molecular_formula","C1CCCCCC(=O)CCCC1","C11H20O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["&#945;-Cyanoacetophenone","gaseous;C9H7NO : molecular_formula","C1=CC=C(C=C1)C(=O)CC#N","C9H7NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["&#945;-Cyanoacetophenone","gaseous;C9H7NO : molecular_formula","C1=CC=C(C=C1)C(=O)CC#N","C9H7NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methoxyacetonitrile","gaseous;C3H5NO : molecular_formula","COCC#N","C3H5NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methoxyacetonitrile","gaseous;C3H5NO : molecular_formula","COCC#N","C3H5NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methoxyacetonitrile","gaseous;C3H5NO : molecular_formula","COCC#N","C3H5NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methoxyacetonitrile","gaseous;C3H5NO : molecular_formula","COCC#N","C3H5NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["&#945;-Methylstyrene","gaseous;C9H10 : molecular_formula","CC(=C)C1=CC=CC=C1","C9H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["&#945;-Methylstyrene","gaseous;C9H10 : molecular_formula","CC(=C)C1=CC=CC=C1","C9H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["&#946;-Cyanopropiophenone","gaseous;C10H9NO : molecular_formula","C1=CC=C(C=C1)C(=O)CCC#N","C10H9NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["&#946;-Cyanopropiophenone","gaseous;C10H9NO : molecular_formula","C1=CC=C(C=C1)C(=O)CCC#N","C10H9NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["&#946;-Propiolactone","gaseous;C3H4O2 : molecular_formula","C1COC1=O","C3H4O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["&#946;-Propiolactone","gaseous;C3H4O2 : molecular_formula","C1COC1=O","C3H4O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["&#947;-Butyrolactone","gaseous;C4H6O2 : molecular_formula","C1CC(=O)OC1","C4H6O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["&#947;-Butyrolactone","gaseous;C4H6O2 : molecular_formula","C1CC(=O)OC1","C4H6O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["[1,1'-Biphenyl]-2-amine","gaseous;C12H11N : molecular_formula","C1=CC=C(C=C1)C2=CC=CC=C2N","C12H11N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["[1,1'-Biphenyl]-2-amine","gaseous;C12H11N : molecular_formula","C1=CC=C(C=C1)C2=CC=CC=C2N","C12H11N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["[1,1'-Biphenyl]-2-ol, 3-(1,1-dimethylethyl)-","gaseous;C16H18O : molecular_formula","CC(C)(C)C1=CC=CC(=C1O)C2=CC=CC=C2","C16H18O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["[1,1'-Biphenyl]-2-ol, 3-(1,1-dimethylethyl)-","gaseous;C16H18O : molecular_formula","CC(C)(C)C1=CC=CC(=C1O)C2=CC=CC=C2","C16H18O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["[1,1'-Biphenyl]-3-ol","gaseous;C12H10O : molecular_formula","C1=CC=C(C=C1)C2=CC(=CC=C2)O","C12H10O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["[1,1'-Biphenyl]-3-ol","gaseous;C12H10O : molecular_formula","C1=CC=C(C=C1)C2=CC(=CC=C2)O","C12H10O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["[18]-Annulene","gaseous;C18H18 : molecular_formula","C1=CC=CC=CC=CC=CC=CC=CC=CC=C1","C18H18","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["[18]-Annulene","gaseous;C18H18 : molecular_formula","C1=CC=CC=CC=CC=CC=CC=CC=CC=C1","C18H18","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(2.2)Metacyclophane","gaseous;C16H16 : molecular_formula","C1CC2=CC(=CC=C2)CCC3=CC=CC1=C3","C16H16","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(2.2)Metacyclophane","gaseous;C16H16 : molecular_formula","C1CC2=CC(=CC=C2)CCC3=CC=CC1=C3","C16H16","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["[2.2]Paracyclophane","gaseous;C16H16 : molecular_formula","C1CC2=CC=C(CCC3=CC=C1C=C3)C=C2","C16H16","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["[2.2]Paracyclophane","gaseous;C16H16 : molecular_formula","C1CC2=CC=C(CCC3=CC=C1C=C3)C=C2","C16H16","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(CH3)2CHCH2ONO","gaseous;C4H9NO2 : molecular_formula","CC(C)CON=O","C4H9NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(CH3)2CHCH2ONO","gaseous;C4H9NO2 : molecular_formula","CC(C)CON=O","C4H9NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(CH3)3CONO","gaseous;C4H9NO2 : molecular_formula","CC(C)(C)ON=O","C4H9NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(CH3)3CONO","gaseous;C4H9NO2 : molecular_formula","CC(C)(C)ON=O","C4H9NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Dinitromethyl)benzene","gaseous;C7H6N2O4 : molecular_formula","C1=CC=C(C=C1)C([N+](=O)[O-])[N+](=O)[O-]","C7H6N2O4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Dinitromethyl)benzene","gaseous;C7H6N2O4 : molecular_formula","C1=CC=C(C=C1)C([N+](=O)[O-])[N+](=O)[O-]","C7H6N2O4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-1,3-Butadienol","gaseous;C4H6O : molecular_formula","C=CC=CO","C4H6O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-1,3-Butadienol","gaseous;C4H6O : molecular_formula","C=CC=CO","C4H6O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-1,3-Hexadiene","gaseous;C6H10 : molecular_formula","CCC=CC=C","C6H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-1,3-Hexadiene","gaseous;C6H10 : molecular_formula","CCC=CC=C","C6H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E) 1-Methyl-1-cyclooctene","gaseous;C9H16 : molecular_formula","CC1=CCCCCCC1","C9H16","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E) 1-Methyl-1-cyclooctene","gaseous;C9H16 : molecular_formula","CC1=CCCCCCC1","C9H16","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-1-Propenol","gaseous;C3H6O : molecular_formula","CC=CO","C3H6O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-1-Propenol","gaseous;C3H6O : molecular_formula","CC=CO","C3H6O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-2,2,5,5-Tetramethyl-3-hexene","gaseous;C10H20 : molecular_formula","CC(C)(C)C=CC(C)(C)C","C10H20","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-2,2,5,5-Tetramethyl-3-hexene","gaseous;C10H20 : molecular_formula","CC(C)(C)C=CC(C)(C)C","C10H20","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-2,3-Di-tert-butyl-2-butene","gaseous;C12H24 : molecular_formula","CC(=C(C)C(C)(C)C)C(C)(C)C","C12H24","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-2,3-Di-tert-butyl-2-butene","gaseous;C12H24 : molecular_formula","CC(=C(C)C(C)(C)C)C(C)(C)C","C12H24","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-2-Butenenitrile","gaseous;C4H5N : molecular_formula","CC=CC#N","C4H5N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-2-Butenenitrile","gaseous;C4H5N : molecular_formula","CC=CC#N","C4H5N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-2-Butenoic acid 3-methylbutyl ester","gaseous;C9H16O2 : molecular_formula","CC=CC(=O)OCCC(C)C","C9H16O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-2-Butenoic acid 3-methylbutyl ester","gaseous;C9H16O2 : molecular_formula","CC=CC(=O)OCCC(C)C","C9H16O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-2-Butenoic acid propyl ester","gaseous;C7H12O2 : molecular_formula","CCCOC(=O)C=CC","C7H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-2-Butenoic acid propyl ester","gaseous;C7H12O2 : molecular_formula","CCCOC(=O)C=CC","C7H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-2-Butenoic acid tert-butyl ester","gaseous;C8H14O2 : molecular_formula","CC=CC(=O)OC(C)(C)C","C8H14O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-2-Butenoic acid tert-butyl ester","gaseous;C8H14O2 : molecular_formula","CC=CC(=O)OC(C)(C)C","C8H14O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-2-Pentenenitrile","gaseous;C5H7N : molecular_formula","CCC=CC#N","C5H7N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-2-Pentenenitrile","gaseous;C5H7N : molecular_formula","CCC=CC#N","C5H7N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-3-(Methylamino)-1-phenyl-but-2-enone","gaseous;C11H13NO : molecular_formula","CC(=CC(=O)C1=CC=CC=C1)NC","C11H13NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-3-(Methylamino)-1-phenyl-but-2-enone","gaseous;C11H13NO : molecular_formula","CC(=CC(=O)C1=CC=CC=C1)NC","C11H13NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-3-(Methylamino)-1-phenyl-but-2-enone","gaseous;C11H13NO : molecular_formula","CC(=CC(=O)C1=CC=CC=C1)NC","C11H13NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-3-(Methylamino)-1-phenyl-but-2-enone","gaseous;C11H13NO : molecular_formula","CC(=CC(=O)C1=CC=CC=C1)NC","C11H13NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E) 3,3'-Bis-(1-cyclohexenylidene)","gaseous;C12H16 : molecular_formula","C1CC=CC(=C2CCCC=C2)C1","C12H16","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E) 3,3'-Bis-(1-cyclohexenylidene)","gaseous;C12H16 : molecular_formula","C1CC=CC(=C2CCCC=C2)C1","C12H16","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-3,4-Di-tert-butyl-3-hexene","gaseous;C14H28 : molecular_formula","CCC(=C(CC)C(C)(C)C)C(C)(C)C","C14H28","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-3,4-Di-tert-butyl-3-hexene","gaseous;C14H28 : molecular_formula","CCC(=C(CC)C(C)(C)C)C(C)(C)C","C14H28","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-3-Pentenenitrile","gaseous;C5H7N : molecular_formula","CCC=CC#N","C5H7N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-3-Pentenenitrile","gaseous;C5H7N : molecular_formula","CCC=CC#N","C5H7N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-3-Pentenoic acid ethyl ester","gaseous;C7H12O2 : molecular_formula","CCOC(=O)CC=CC","C7H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-3-Pentenoic acid ethyl ester","gaseous;C7H12O2 : molecular_formula","CCOC(=O)CC=CC","C7H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diethoxymethane","gaseous;C5H12O2 : molecular_formula","CCOCOCC","C5H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diethoxymethane","gaseous;C5H12O2 : molecular_formula","CCOCOCC","C5H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diethoxymethane","gaseous;C5H12O2 : molecular_formula","CCOCOCC","C5H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diethoxymethane","gaseous;C5H12O2 : molecular_formula","CCOCOCC","C5H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-Hexa-1,5-diyne-3-ene","gaseous;C6H4 : molecular_formula","C#CC=CC#C","C6H4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-Hexa-1,5-diyne-3-ene","gaseous;C6H4 : molecular_formula","C#CC=CC#C","C6H4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-Stilbene","gaseous;C14H12 : molecular_formula","C1=CC=C(C=C1)C=CC2=CC=CC=C2","C14H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E)-Stilbene","gaseous;C14H12 : molecular_formula","C1=CC=C(C=C1)C=CC2=CC=CC=C2","C14H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E,E)-2,4-Hexadiene, 3,4-dimethyl-","gaseous;C8H14 : molecular_formula","CC=C(C)C(=CC)C","C8H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(E,E)-2,4-Hexadiene, 3,4-dimethyl-","gaseous;C8H14 : molecular_formula","CC=C(C)C(=CC)C","C8H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Tert-butoxymethyl)oxirane","gaseous;C7H14O2 : molecular_formula","CC(C)(C)OCC1CO1","C7H14O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Tert-butoxymethyl)oxirane","gaseous;C7H14O2 : molecular_formula","CC(C)(C)OCC1CO1","C7H14O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z),(Z)-2,4-Hexadiene","gaseous;C6H10 : molecular_formula","CC=CC=CC","C6H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z),(Z)-2,4-Hexadiene","gaseous;C6H10 : molecular_formula","CC=CC=CC","C6H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z)-1,3-Butadienol","gaseous;C4H6O : molecular_formula","C=CC=CO","C4H6O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z)-1,3-Butadienol","gaseous;C4H6O : molecular_formula","C=CC=CO","C4H6O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z)-1-Propenol","gaseous;C3H6O : molecular_formula","CC=CO","C3H6O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z)-1-Propenol","gaseous;C3H6O : molecular_formula","CC=CO","C3H6O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z) 2,3-Di-tert-butyl-2-butene","gaseous;C12H24 : molecular_formula","CC(=C(C)C(C)(C)C)C(C)(C)C","C12H24","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z) 2,3-Di-tert-butyl-2-butene","gaseous;C12H24 : molecular_formula","CC(=C(C)C(C)(C)C)C(C)(C)C","C12H24","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z)-2,5-Dimethyl-3-hexene","gaseous;C8H16 : molecular_formula","CC(C)C=CC(C)C","C8H16","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z)-2,5-Dimethyl-3-hexene","gaseous;C8H16 : molecular_formula","CC(C)C=CC(C)C","C8H16","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z)-2-Butenenitrile","gaseous;C4H5N : molecular_formula","CC=CC#N","C4H5N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z)-2-Butenenitrile","gaseous;C4H5N : molecular_formula","CC=CC#N","C4H5N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z)-2-Heptene","gaseous;C7H14 : molecular_formula","CCCCC=CC","C7H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z)-2-Heptene","gaseous;C7H14 : molecular_formula","CCCCC=CC","C7H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z)-2-Pentenenitrile","gaseous;C5H7N : molecular_formula","CCC=CC#N","C5H7N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z)-2-Pentenenitrile","gaseous;C5H7N : molecular_formula","CCC=CC#N","C5H7N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z)-2-Pentenoic acid ethyl ester","gaseous;C7H12O2 : molecular_formula","CCC=CC(=O)OCC","C7H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z)-2-Pentenoic acid ethyl ester","gaseous;C7H12O2 : molecular_formula","CCC=CC(=O)OCC","C7H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z) 3,3'-Bis-(1-cyclohexenylidene)","gaseous;C12H16 : molecular_formula","C1CC=CC(=C2CCCC=C2)C1","C12H16","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z) 3,3'-Bis-(1-cyclohexenylidene)","gaseous;C12H16 : molecular_formula","C1CC=CC(=C2CCCC=C2)C1","C12H16","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z)-3-Heptene","gaseous;C7H14 : molecular_formula","CCCC=CCC","C7H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z)-3-Heptene","gaseous;C7H14 : molecular_formula","CCCC=CCC","C7H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z)-3-Pentenoic acid ethyl ester","gaseous;C7H12O2 : molecular_formula","CCOC(=O)CC=CC","C7H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z)-3-Pentenoic acid ethyl ester","gaseous;C7H12O2 : molecular_formula","CCOC(=O)CC=CC","C7H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z)-5-Ethylidene-bicyclo[2.2.1]hept-2-ene","gaseous;C9H12 : molecular_formula","CC=C1CC2CC1C=C2","C9H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z)-5-Ethylidene-bicyclo[2.2.1]hept-2-ene","gaseous;C9H12 : molecular_formula","CC=C1CC2CC1C=C2","C9H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z) Ethene-1,2-diol","gaseous;C2H4O2 : molecular_formula","C(=CO)O","C2H4O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z) Ethene-1,2-diol","gaseous;C2H4O2 : molecular_formula","C(=CO)O","C2H4O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z)-Hexa-1,5-diyne-3-ene","gaseous;C6H4 : molecular_formula","C#CC=CC#C","C6H4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z)-Hexa-1,5-diyne-3-ene","gaseous;C6H4 : molecular_formula","C#CC=CC#C","C6H4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z,E)-1,3-Cyclooctadiene","gaseous;C8H12 : molecular_formula","C1CC=CCCC=C1","C8H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["(Z,E)-1,3-Cyclooctadiene","gaseous;C8H12 : molecular_formula","C1CC=CCCC=C1","C8H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Decane","gaseous;C10H22 : molecular_formula","CCCCCCCCCC","C10H22","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Decane","gaseous;C10H22 : molecular_formula","CCCCCCCCCC","C10H22","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Decanenitrile","gaseous;C10H19N : molecular_formula","CCCCCCCCCC#N","C10H19N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Decanenitrile","gaseous;C10H19N : molecular_formula","CCCCCCCCCC#N","C10H19N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Decanoic acid","gaseous;C10H20O2 : molecular_formula","CCCCCCCCCC(=O)O","C10H20O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Decanoic acid","gaseous;C10H20O2 : molecular_formula","CCCCCCCCCC(=O)O","C10H20O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Decanoic acid, ethyl ester","gaseous;C12H24O2 : molecular_formula","CCCCCCCCCC(=O)OCC","C12H24O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Decanoic acid, ethyl ester","gaseous;C12H24O2 : molecular_formula","CCCCCCCCCC(=O)OCC","C12H24O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Di-n-butyldiazene","gaseous;C8H18N2 : molecular_formula","CCCCN=NCCCC","C8H18N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Di-n-butyldiazene","gaseous;C8H18N2 : molecular_formula","CCCCN=NCCCC","C8H18N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Di-n-butyldiazene","gaseous;C8H18N2 : molecular_formula","CCCCN=NCCCC","C8H18N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Di-n-butyldiazene","gaseous;C8H18N2 : molecular_formula","CCCCN=NCCCC","C8H18N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Di-n-butyldiazene","gaseous;C8H18N2 : molecular_formula","CCCCN=NCCCC","C8H18N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Di-n-butyldiazene","gaseous;C8H18N2 : molecular_formula","CCCCN=NCCCC","C8H18N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Di-n-propyl ether","gaseous;C6H14O : molecular_formula","CCCOCCC","C6H14O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Di-n-propyl ether","gaseous;C6H14O : molecular_formula","CCCOCCC","C6H14O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Di-sec-butyl ether","gaseous;C8H18O : molecular_formula","CCC(C)OC(C)CC","C8H18O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Di-sec-butyl ether","gaseous;C8H18O : molecular_formula","CCC(C)OC(C)CC","C8H18O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Di-tert-butyl ether","gaseous;C8H18O : molecular_formula","CC(C)(C)OC(C)(C)C","C8H18O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Di-tert-butyl ether","gaseous;C8H18O : molecular_formula","CC(C)(C)OC(C)(C)C","C8H18O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Di-tert-butyl peroxide","gaseous;C8H18O2 : molecular_formula","CC(C)(C)OOC(C)(C)C","C8H18O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Di-tert-butyl peroxide","gaseous;C8H18O2 : molecular_formula","CC(C)(C)OOC(C)(C)C","C8H18O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diamantan-1-ol","gaseous;C14H20O : molecular_formula","C1C2CC3C4C1C5CC(C4)CC3(C5C2)O","C14H20O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diamantan-1-ol","gaseous;C14H20O : molecular_formula","C1C2CC3C4C1C5CC(C4)CC3(C5C2)O","C14H20O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diamantan-3-ol","gaseous;C14H20O : molecular_formula","C1C2CC3C4C1C5CC(C4)C(C3C5C2)O","C14H20O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diamantan-3-ol","gaseous;C14H20O : molecular_formula","C1C2CC3C4C1C5CC(C4)C(C3C5C2)O","C14H20O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diamantan-4-ol","gaseous;C14H20O : molecular_formula","C1C2CC3C4C1C5CC(C4)(CC3C5C2)O","C14H20O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diamantan-4-ol","gaseous;C14H20O : molecular_formula","C1C2CC3C4C1C5CC(C4)(CC3C5C2)O","C14H20O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diazene, bis(1,1-dimethylethyl)-, trans-","gaseous;C8H18N2 : molecular_formula","CC(C)(C)N=NC(C)(C)C","C8H18N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diazene, bis(1,1-dimethylethyl)-, trans-","gaseous;C8H18N2 : molecular_formula","CC(C)(C)N=NC(C)(C)C","C8H18N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diazene, diphenyl-, (E)-","gaseous;C12H10N2 : molecular_formula","C1=CC=C(C=C1)N=NC2=CC=CC=C2","C12H10N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diazene, diphenyl-, (E)-","gaseous;C12H10N2 : molecular_formula","C1=CC=C(C=C1)N=NC2=CC=CC=C2","C12H10N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dibenz[a,h]anthracene","gaseous;C22H14 : molecular_formula","C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C32","C22H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dibenz[a,h]anthracene","gaseous;C22H14 : molecular_formula","C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C32","C22H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dibenzo[g,p]chrysene","gaseous;C26H16 : molecular_formula","C1=CC=C2C(=C1)C3=CC=CC=C3C4=C2C5=CC=CC=C5C6=CC=CC=C64","C26H16","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dibenzo[g,p]chrysene","gaseous;C26H16 : molecular_formula","C1=CC=C2C(=C1)C3=CC=CC=C3C4=C2C5=CC=CC=C5C6=CC=CC=C64","C26H16","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dibenzo-p-dioxin","gaseous;C12H8O2 : molecular_formula","C1=CC=C2C(=C1)OC3=CC=CC=C3O2","C12H8O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dibenzo-p-dioxin","gaseous;C12H8O2 : molecular_formula","C1=CC=C2C(=C1)OC3=CC=CC=C3O2","C12H8O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dibenzofuran","gaseous;C12H8O : molecular_formula","C1=CC=C2C(=C1)C3=CC=CC=C3O2","C12H8O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dibenzofuran","gaseous;C12H8O : molecular_formula","C1=CC=C2C(=C1)C3=CC=CC=C3O2","C12H8O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dibutyl phthalate","gaseous;C16H22O4 : molecular_formula","CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC","C16H22O4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dibutyl phthalate","gaseous;C16H22O4 : molecular_formula","CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC","C16H22O4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dicyclopropa[cd,gh]pentalene,octahydro-","gaseous;C8H10 : molecular_formula","C1C2C3C2C4C1C4C3","C8H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dicyclopropa[cd,gh]pentalene,octahydro-","gaseous;C8H10 : molecular_formula","C1C2C3C2C4C1C4C3","C8H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diethanolamine","gaseous;C4H11NO2 : molecular_formula","C(CO)NCCO","C4H11NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diethanolamine","gaseous;C4H11NO2 : molecular_formula","C(CO)NCCO","C4H11NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diethyl phthalate","gaseous;C12H14O4 : molecular_formula","CCOC(=O)C1=CC=CC=C1C(=O)OCC","C12H14O4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diethyl phthalate","gaseous;C12H14O4 : molecular_formula","CCOC(=O)C1=CC=CC=C1C(=O)OCC","C12H14O4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diethylcyanamide","gaseous;C5H10N2 : molecular_formula","CCN(CC)C#N","C5H10N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diethylcyanamide","gaseous;C5H10N2 : molecular_formula","CCN(CC)C#N","C5H10N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diisopropenyldiacetylene","gaseous;C10H10 : molecular_formula","CC(=C)C#CC#CC(=C)C","C10H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diisopropenyldiacetylene","gaseous;C10H10 : molecular_formula","CC(=C)C#CC#CC(=C)C","C10H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diisopropyl ether","gaseous;C6H14O : molecular_formula","CC(C)OC(C)C","C6H14O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dimedone","gaseous;C8H12O2 : molecular_formula","CC1(CC(=O)CC(=O)C1)C","C8H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dimedone","gaseous;C8H12O2 : molecular_formula","CC1(CC(=O)CC(=O)C1)C","C8H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dimethyl ether","gaseous;C2H6O : molecular_formula","COC","C2H6O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dimethyl ether","gaseous;C2H6O : molecular_formula","COC","C2H6O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dimethyl phthalate","gaseous;C10H10O4 : molecular_formula","COC(=O)C1=CC=CC=C1C(=O)OC","C10H10O4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dimethyl phthalate","gaseous;C10H10O4 : molecular_formula","COC(=O)C1=CC=CC=C1C(=O)OC","C10H10O4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dimethylaminomethanol","gaseous;C3H9NO : molecular_formula","CN(C)CO","C3H9NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dimethylaminomethanol","gaseous;C3H9NO : molecular_formula","CN(C)CO","C3H9NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["N,N-Dimethylbutyramide","gaseous;C6H13NO : molecular_formula","CCCC(=O)N(C)C","C6H13NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["N,N-Dimethylbutyramide","gaseous;C6H13NO : molecular_formula","CCCC(=O)N(C)C","C6H13NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["N,N-Dimethylbutyramide","gaseous;C6H13NO : molecular_formula","CCCC(=O)N(C)C","C6H13NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["N,N-Dimethylbutyramide","gaseous;C6H13NO : molecular_formula","CCCC(=O)N(C)C","C6H13NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dimethylpropanedioic acid dimethyl ester","gaseous;C7H12O4 : molecular_formula","CC(C)(C(=O)OC)C(=O)OC","C7H12O4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dimethylpropanedioic acid dimethyl ester","gaseous;C7H12O4 : molecular_formula","CC(C)(C(=O)OC)C(=O)OC","C7H12O4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dimethylvinylethynylhydroperoxide","gaseous;C7H10O2 : molecular_formula","CC(C)(C#CC=C)OO","C7H10O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dimethylvinylethynylhydroperoxide","gaseous;C7H10O2 : molecular_formula","CC(C)(C#CC=C)OO","C7H10O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dimethylvinylethynylmethanol butyl ether","gaseous;C11H18O : molecular_formula","CCCCOC(C)(C)C#CC=C","C11H18O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dimethylvinylethynylmethanol butyl ether","gaseous;C11H18O : molecular_formula","CCCCOC(C)(C)C#CC=C","C11H18O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dinitrogen pentoxide","gaseous;N2O5 : molecular_formula","[N+](=O)([O-])O[N+](=O)[O-]","N2O5","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dinitrogen pentoxide","gaseous;N2O5 : molecular_formula","[N+](=O)([O-])O[N+](=O)[O-]","N2O5","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dinitrogen trioxide","gaseous;N2O3 : molecular_formula","N(=O)[N+](=O)[O-]","N2O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dinitrogen trioxide","gaseous;N2O3 : molecular_formula","N(=O)[N+](=O)[O-]","N2O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dinitrogen trioxide","gaseous;N2O3 : molecular_formula","N(=O)[N+](=O)[O-]","N2O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dinitrogen trioxide","gaseous;N2O3 : molecular_formula","N(=O)[N+](=O)[O-]","N2O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dinitromethane","gaseous;CH2N2O4 : molecular_formula","C([N+](=O)[O-])[N+](=O)[O-]","CH2N2O4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dinitromethane","gaseous;CH2N2O4 : molecular_formula","C([N+](=O)[O-])[N+](=O)[O-]","CH2N2O4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dinitromethane","gaseous;CH2N2O4 : molecular_formula","C([N+](=O)[O-])[N+](=O)[O-]","CH2N2O4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dinitromethane","gaseous;CH2N2O4 : molecular_formula","C([N+](=O)[O-])[N+](=O)[O-]","CH2N2O4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dioxybismethanol","gaseous;C2H6O4 : molecular_formula","C(O)OOCO","C2H6O4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dioxybismethanol","gaseous;C2H6O4 : molecular_formula","C(O)OOCO","C2H6O4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diphenyl carbonate","gaseous;C13H10O3 : molecular_formula","C1=CC=C(C=C1)OC(=O)OC2=CC=CC=C2","C13H10O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diphenyl carbonate","gaseous;C13H10O3 : molecular_formula","C1=CC=C(C=C1)OC(=O)OC2=CC=CC=C2","C13H10O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diphenylamine","gaseous;C12H11N : molecular_formula","C1=CC=C(C=C1)NC2=CC=CC=C2","C12H11N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diphenylamine","gaseous;C12H11N : molecular_formula","C1=CC=C(C=C1)NC2=CC=CC=C2","C12H11N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diphenylethyne","gaseous;C14H10 : molecular_formula","C1=CC=C(C=C1)C#CC2=CC=CC=C2","C14H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diphenylethyne","gaseous;C14H10 : molecular_formula","C1=CC=C(C=C1)C#CC2=CC=CC=C2","C14H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diphenylmethane","gaseous;C13H12 : molecular_formula","C1=CC=C(C=C1)CC2=CC=CC=C2","C13H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diphenylmethane","gaseous;C13H12 : molecular_formula","C1=CC=C(C=C1)CC2=CC=CC=C2","C13H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dipropyldiazene","gaseous;C6H14N2 : molecular_formula","CCCN=NCCC","C6H14N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dipropyldiazene","gaseous;C6H14N2 : molecular_formula","CCCN=NCCC","C6H14N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dispiro[2.0.2.1]heptane","gaseous;C7H10 : molecular_formula","C1CC12CC23CC3","C7H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dispiro[2.0.2.1]heptane","gaseous;C7H10 : molecular_formula","C1CC12CC23CC3","C7H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dispiro[2.2.2.2]deca-4,9-diene","gaseous;C10H12 : molecular_formula","C1CC12C=CC3(CC3)C=C2","C10H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dispiro[2.2.2.2]deca-4,9-diene","gaseous;C10H12 : molecular_formula","C1CC12C=CC3(CC3)C=C2","C10H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["DL-2,3-Dimethoxy-2,3-diphenylsuccinonitrile","gaseous;C18H16N2O2 : molecular_formula","COC(C#N)(C1=CC=CC=C1)C(C#N)(C2=CC=CC=C2)OC","C18H16N2O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["DL-2,3-Dimethoxy-2,3-diphenylsuccinonitrile","gaseous;C18H16N2O2 : molecular_formula","COC(C#N)(C1=CC=CC=C1)C(C#N)(C2=CC=CC=C2)OC","C18H16N2O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Docosane, 5-butyl-","gaseous;C26H54 : molecular_formula","CCCCCCCCCCCCCCCCCC(CCCC)CCCC","C26H54","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Docosane, 5-butyl-","gaseous;C26H54 : molecular_formula","CCCCCCCCCCCCCCCCCC(CCCC)CCCC","C26H54","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dodecanolactone","gaseous;C12H22O2 : molecular_formula","C1CCCCCC(=O)OCCCCC1","C12H22O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dodecanolactone","gaseous;C12H22O2 : molecular_formula","C1CCCCCC(=O)OCCCCC1","C12H22O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dodecylcyclohexane","gaseous;C18H36 : molecular_formula","CCCCCCCCCCCCC1CCCCC1","C18H36","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dodecylcyclohexane","gaseous;C18H36 : molecular_formula","CCCCCCCCCCCCC1CCCCC1","C18H36","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dotriacontane","gaseous;C32H66 : molecular_formula","CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC","C32H66","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Dotriacontane","gaseous;C32H66 : molecular_formula","CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC","C32H66","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Eicosane","gaseous;C20H42 : molecular_formula","CCCCCCCCCCCCCCCCCCCC","C20H42","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Eicosane","gaseous;C20H42 : molecular_formula","CCCCCCCCCCCCCCCCCCCC","C20H42","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Endo-5-vinylbicyclo[2.2.1]hept-2-ene","gaseous;C9H12 : molecular_formula","C=CC1CC2CC1C=C2","C9H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Endo-5-vinylbicyclo[2.2.1]hept-2-ene","gaseous;C9H12 : molecular_formula","C=CC1CC2CC1C=C2","C9H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethanamine, N-ethyl-","gaseous;C4H11N : molecular_formula","CCNCC","C4H11N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethanamine, N-ethyl-","gaseous;C4H11N : molecular_formula","CCNCC","C4H11N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethanamine, N-ethyl-N-hydroxy-","gaseous;C4H11NO : molecular_formula","CCN(CC)O","C4H11NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethanamine, N-ethyl-N-hydroxy-","gaseous;C4H11NO : molecular_formula","CCN(CC)O","C4H11NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethane","gaseous;C2H6 : molecular_formula","CC","C2H6","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethane","gaseous;C2H6 : molecular_formula","CC","C2H6","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethane, 1,1'-oxybis[2-methoxy-","gaseous;C6H14O3 : molecular_formula","COCCOCCOC","C6H14O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethane, 1,1'-oxybis[2-methoxy-","gaseous;C6H14O3 : molecular_formula","COCCOCCOC","C6H14O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethane, 1,1,1-trimethoxy-","gaseous;C5H12O3 : molecular_formula","CC(OC)(OC)OC","C5H12O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethane, 1,1,1-trimethoxy-","gaseous;C5H12O3 : molecular_formula","CC(OC)(OC)OC","C5H12O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethane, 1,1-diethoxy-","gaseous;C6H14O2 : molecular_formula","CCOC(C)OCC","C6H14O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethane, 1,1-diethoxy-","gaseous;C6H14O2 : molecular_formula","CCOC(C)OCC","C6H14O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethane, 1,2-diethoxy-","gaseous;C6H14O2 : molecular_formula","CCOCCOCC","C6H14O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethane, 1,2-diethoxy-","gaseous;C6H14O2 : molecular_formula","CCOCCOCC","C6H14O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethane, 1,2-dimethoxy-","gaseous;C4H10O2 : molecular_formula","COCCOC","C4H10O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethane, 1,2-dimethoxy-","gaseous;C4H10O2 : molecular_formula","COCCOC","C4H10O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethane, isocyano-","gaseous;C3H5N : molecular_formula","CC[N+]#[C-]","C3H5N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethane, isocyano-","gaseous;C3H5N : molecular_formula","CC[N+]#[C-]","C3H5N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethane, methoxy-","gaseous;C3H8O : molecular_formula","CCOC","C3H8O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethane, methoxy-","gaseous;C3H8O : molecular_formula","CCOC","C3H8O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethanedial","gaseous;C2H2O2 : molecular_formula","C(=O)C=O","C2H2O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethanedial","gaseous;C2H2O2 : molecular_formula","C(=O)C=O","C2H2O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethanedioic acid, dimethyl ester","gaseous;C4H6O4 : molecular_formula","COC(=O)C(=O)OC","C4H6O4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethanedioic acid, dimethyl ester","gaseous;C4H6O4 : molecular_formula","COC(=O)C(=O)OC","C4H6O4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethanol","gaseous;C2H6O : molecular_formula","CCO","C2H6O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethanol","gaseous;C2H6O : molecular_formula","CCO","C2H6O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethanol, 1,1-dimethyl-","gaseous;C4H10O : molecular_formula","CC(C)(C)O","C4H10O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethanol, 1,1-dimethyl-","gaseous;C4H10O : molecular_formula","CC(C)(C)O","C4H10O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethanol, 2-[(1,1-dimethylethyl)dioxy]-","gaseous;C6H14O3 : molecular_formula","CC(C)(C)OOCCO","C6H14O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethanol, 2-[(1,1-dimethylethyl)dioxy]-","gaseous;C6H14O3 : molecular_formula","CC(C)(C)OOCCO","C6H14O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethanol, 2-methoxy-","gaseous;C3H8O2 : molecular_formula","COCCO","C3H8O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethanol, 2-methoxy-","gaseous;C3H8O2 : molecular_formula","COCCO","C3H8O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethanol, 2-methoxy-, acetate","gaseous;C5H10O3 : molecular_formula","CC(=O)OCCOC","C5H10O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethanol, 2-methoxy-, acetate","gaseous;C5H10O3 : molecular_formula","CC(=O)OCCOC","C5H10O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethanone, 1-(2,4,5-trimethylphenyl)-","gaseous;C11H14O : molecular_formula","CC1=CC(=C(C=C1C)C(=O)C)C","C11H14O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethanone, 1-(2,4,5-trimethylphenyl)-","gaseous;C11H14O : molecular_formula","CC1=CC(=C(C=C1C)C(=O)C)C","C11H14O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethanone, 1-(2,4,6-trimethylphenyl)-","gaseous;C11H14O : molecular_formula","CC1=CC(=C(C(=C1)C)C(=O)C)C","C11H14O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethanone, 1-(2,4,6-trimethylphenyl)-","gaseous;C11H14O : molecular_formula","CC1=CC(=C(C(=C1)C)C(=O)C)C","C11H14O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethanone, 1-cyclopropyl-","gaseous;C5H8O : molecular_formula","CC(=O)C1CC1","C5H8O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethanone, 1-cyclopropyl-","gaseous;C5H8O : molecular_formula","CC(=O)C1CC1","C5H8O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethanone, 2-(dimethylamino)-1-phenyl-","gaseous;C10H13NO : molecular_formula","CN(C)CC(=O)C1=CC=CC=C1","C10H13NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethanone, 2-(dimethylamino)-1-phenyl-","gaseous;C10H13NO : molecular_formula","CN(C)CC(=O)C1=CC=CC=C1","C10H13NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethene, 1,1-dimethoxy-","gaseous;C4H8O2 : molecular_formula","COC(=C)OC","C4H8O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethene, 1,1-dimethoxy-","gaseous;C4H8O2 : molecular_formula","COC(=C)OC","C4H8O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethene, ethoxy-","gaseous;C4H8O : molecular_formula","CCOC=C","C4H8O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethene, ethoxy-","gaseous;C4H8O : molecular_formula","CCOC=C","C4H8O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethenol","gaseous;C2H4O : molecular_formula","C=CO","C2H4O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethenol","gaseous;C2H4O : molecular_formula","C=CO","C2H4O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethenylcyclopropane","gaseous;C5H8 : molecular_formula","C=CC1CC1","C5H8","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethenylcyclopropane","gaseous;C5H8 : molecular_formula","C=CC1CC1","C5H8","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethoxy ethane","gaseous;C4H10O : molecular_formula","CCOCC","C4H10O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethoxy ethane","gaseous;C4H10O : molecular_formula","CCOCC","C4H10O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethoxyacetonitrile","gaseous;C4H7NO : molecular_formula","CCOCC#N","C4H7NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethoxyacetonitrile","gaseous;C4H7NO : molecular_formula","CCOCC#N","C4H7NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethyl(1,1-dimethylpropyl)malononitrile","gaseous;C10H16N2 : molecular_formula","CCC(C)(C)C(CC)(C#N)C#N","C10H16N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethyl(1,1-dimethylpropyl)malononitrile","gaseous;C10H16N2 : molecular_formula","CCC(C)(C)C(CC)(C#N)C#N","C10H16N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethyl 2-cyanopropionate","gaseous;C6H9NO2 : molecular_formula","CCOC(=O)C(C)C#N","C6H9NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethyl 2-cyanopropionate","gaseous;C6H9NO2 : molecular_formula","CCOC(=O)C(C)C#N","C6H9NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethyl acetate","gaseous;C4H8O2 : molecular_formula","CCOC(=O)C","C4H8O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethyl acetate","gaseous;C4H8O2 : molecular_formula","CCOC(=O)C","C4H8O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethyl hydroperoxide","gaseous;C2H6O2 : molecular_formula","CCOO","C2H6O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethyl hydroperoxide","gaseous;C2H6O2 : molecular_formula","CCOO","C2H6O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethyl-m-phenylenediisocyanate","gaseous;C10H8N2O2 : molecular_formula","CCC1=C(C=C(C=C1)N=C=O)N=C=O","C10H8N2O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethyl-m-phenylenediisocyanate","gaseous;C10H8N2O2 : molecular_formula","CCC1=C(C=C(C=C1)N=C=O)N=C=O","C10H8N2O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethyl N,N-dimethylglycinate","gaseous;C6H14NO2+ : molecular_formula","CCOC(=O)C[NH+](C)C","C6H14NO2+","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethyl N,N-dimethylglycinate","gaseous;C6H14NO2+ : molecular_formula","CCOC(=O)C[NH+](C)C","C6H14NO2+","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethyl N,N-dimethylglycinate","gaseous;C6H14NO2+ : molecular_formula","CCOC(=O)C[NH+](C)C","C6H14NO2+","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethyl N,N-dimethylglycinate","gaseous;C6H14NO2+ : molecular_formula","CCOC(=O)C[NH+](C)C","C6H14NO2+","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethyl orthoformate","gaseous;C7H16O3 : molecular_formula","CCOC(OCC)OCC","C7H16O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethyl orthoformate","gaseous;C7H16O3 : molecular_formula","CCOC(OCC)OCC","C7H16O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethyl radical","gaseous;C2H6 : molecular_formula","C[CH2]","C2H6","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethyl radical","gaseous;C2H6 : molecular_formula","C[CH2]","C2H6","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethyl trans-2-pentenoate","gaseous;C7H12O2 : molecular_formula","CCC=CC(=O)OCC","C7H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethyl trans-2-pentenoate","gaseous;C7H12O2 : molecular_formula","CCC=CC(=O)OCC","C7H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethylamine","gaseous;C2H7N : molecular_formula","CCN","C2H7N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethylamine","gaseous;C2H7N : molecular_formula","CCN","C2H7N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethylbenzene","gaseous;C8H10 : molecular_formula","CCC1=CC=CC=C1","C8H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethylbenzene","gaseous;C8H10 : molecular_formula","CCC1=CC=CC=C1","C8H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethylene","gaseous;C2H4 : molecular_formula","C=C","C2H4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethylene","gaseous;C2H4 : molecular_formula","C=C","C2H4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethylene","gaseous;C2H4 : molecular_formula","C=C","C2H4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethylene","gaseous;C2H4 : molecular_formula","C=C","C2H4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethylene carbonate","gaseous;C3H4O3 : molecular_formula","C1COC(=O)O1","C3H4O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethylene carbonate","gaseous;C3H4O3 : molecular_formula","C1COC(=O)O1","C3H4O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethylene oxide","gaseous;C2H4O : molecular_formula","C1CO1","C2H4O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethylene oxide","gaseous;C2H4O : molecular_formula","C1CO1","C2H4O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethylenediamine","gaseous;C2H8N2 : molecular_formula","C(CN)N","C2H8N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethylenediamine","gaseous;C2H8N2 : molecular_formula","C(CN)N","C2H8N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethylenetricarbonitrile","gaseous;C5HN3 : molecular_formula","C(=C(C#N)C#N)C#N","C5HN3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethylenetricarbonitrile","gaseous;C5HN3 : molecular_formula","C(=C(C#N)C#N)C#N","C5HN3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethylidenecyclopentane","gaseous;C7H12 : molecular_formula","CC=C1CCCC1","C7H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethylidenecyclopentane","gaseous;C7H12 : molecular_formula","CC=C1CCCC1","C7H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethylmalonic acid","gaseous;C5H8O4 : molecular_formula","CCC(C(=O)O)C(=O)O","C5H8O4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethylmalonic acid","gaseous;C5H8O4 : molecular_formula","CCC(C(=O)O)C(=O)O","C5H8O4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethynol","gaseous;C2H2O : molecular_formula","C#CO","C2H2O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethynol","gaseous;C2H2O : molecular_formula","C#CO","C2H2O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethynyl radical","gaseous;C2H2 : molecular_formula","C#[C]","C2H2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethynyl radical","gaseous;C2H2 : molecular_formula","C#[C]","C2H2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethynyl radical","gaseous;C2H2 : molecular_formula","C#[C]","C2H2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ethynyl radical","gaseous;C2H2 : molecular_formula","C#[C]","C2H2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Exo-5-vinylbicyclo[2.2.1]hept-2-ene","gaseous;C9H12 : molecular_formula","C=CC1CC2CC1C=C2","C9H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Exo-5-vinylbicyclo[2.2.1]hept-2-ene","gaseous;C9H12 : molecular_formula","C=CC1CC2CC1C=C2","C9H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Exo-5-vinylbicyclo[2.2.1]hept-2-ene","gaseous;C9H12 : molecular_formula","C=CC1CC2CC1C=C2","C9H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Exo-5-vinylbicyclo[2.2.1]hept-2-ene","gaseous;C9H12 : molecular_formula","C=CC1CC2CC1C=C2","C9H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Exo-5-vinylbicyclo[2.2.1]hept-2-ene","gaseous;C9H12 : molecular_formula","C=CC1CC2CC1C=C2","C9H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Exo-5-vinylbicyclo[2.2.1]hept-2-ene","gaseous;C9H12 : molecular_formula","C=CC1CC2CC1C=C2","C9H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Exo-5-vinylbicyclo[2.2.1]hept-2-ene","gaseous;C9H12 : molecular_formula","C=CC1CC2CC1C=C2","C9H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Exo-5-vinylbicyclo[2.2.1]hept-2-ene","gaseous;C9H12 : molecular_formula","C=CC1CC2CC1C=C2","C9H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Fluoranthene","gaseous;C16H10 : molecular_formula","C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4","C16H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Fluoranthene","gaseous;C16H10 : molecular_formula","C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4","C16H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Fluorene","gaseous;C13H10 : molecular_formula","C1C2=CC=CC=C2C3=CC=CC=C31","C13H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Fluorene","gaseous;C13H10 : molecular_formula","C1C2=CC=CC=C2C3=CC=CC=C31","C13H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Formaldehyde","gaseous;CH2O : molecular_formula","C=O","CH2O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Formaldehyde","gaseous;CH2O : molecular_formula","C=O","CH2O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Formamide","gaseous;CH3NO : molecular_formula","C(=O)N","CH3NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Formamide","gaseous;CH3NO : molecular_formula","C(=O)N","CH3NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Formamide, N-methyl-N-phenyl-","gaseous;C8H9NO : molecular_formula","CN(C=O)C1=CC=CC=C1","C8H9NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Formamide, N-methyl-N-phenyl-","gaseous;C8H9NO : molecular_formula","CN(C=O)C1=CC=CC=C1","C8H9NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Formic acid","gaseous;CH2O2 : molecular_formula","C(=O)O","CH2O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Formic acid","gaseous;CH2O2 : molecular_formula","C(=O)O","CH2O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Formic acid, 1,1-dimethylethyl ester","gaseous;C5H10O2 : molecular_formula","CC(C)(C)OC=O","C5H10O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Formic acid, 1,1-dimethylethyl ester","gaseous;C5H10O2 : molecular_formula","CC(C)(C)OC=O","C5H10O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Formic acid, ethyl ester","gaseous;C3H6O2 : molecular_formula","CCOC=O","C3H6O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Formic acid, ethyl ester","gaseous;C3H6O2 : molecular_formula","CCOC=O","C3H6O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Formic acid phenyl ester","gaseous;C7H6O2 : molecular_formula","C1=CC=C(C=C1)OC=O","C7H6O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Formic acid phenyl ester","gaseous;C7H6O2 : molecular_formula","C1=CC=C(C=C1)OC=O","C7H6O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Formyl radical","gaseous;CH2O : molecular_formula","[CH]=O","CH2O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Formyl radical","gaseous;CH2O : molecular_formula","[CH]=O","CH2O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Fulvene","gaseous;C6H6 : molecular_formula","C=C1C=CC=C1","C6H6","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Fulvene","gaseous;C6H6 : molecular_formula","C=C1C=CC=C1","C6H6","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Fumaronitrile","gaseous;C4H2N2 : molecular_formula","C(=CC#N)C#N","C4H2N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Fumaronitrile","gaseous;C4H2N2 : molecular_formula","C(=CC#N)C#N","C4H2N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Furan","gaseous;C4H4O : molecular_formula","C1=COC=C1","C4H4O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Furan","gaseous;C4H4O : molecular_formula","C1=COC=C1","C4H4O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Furan, 2,3-dihydro-","gaseous;C4H6O : molecular_formula","C1COC=C1","C4H6O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Furan, 2,3-dihydro-","gaseous;C4H6O : molecular_formula","C1COC=C1","C4H6O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Furan, 2,3-dihydro-5-methyl-","gaseous;C5H8O : molecular_formula","CC1=CCCO1","C5H8O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Furan, 2,3-dihydro-5-methyl-","gaseous;C5H8O : molecular_formula","CC1=CCCO1","C5H8O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Furan, tetrahydro-","gaseous;C4H8O : molecular_formula","C1CCOC1","C4H8O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Furan, tetrahydro-","gaseous;C4H8O : molecular_formula","C1CCOC1","C4H8O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Furancarboxylic acid","gaseous;C5H4O3 : molecular_formula","C1=COC(=C1)C(=O)O","C5H4O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Furancarboxylic acid","gaseous;C5H4O3 : molecular_formula","C1=COC(=C1)C(=O)O","C5H4O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Furazan, dimethyl-","gaseous;C4H6N2O : molecular_formula","CC1=NON=C1C","C4H6N2O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Furazan, dimethyl-","gaseous;C4H6N2O : molecular_formula","CC1=NON=C1C","C4H6N2O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Furylethylene","gaseous;C6H6O : molecular_formula","C=CC1=CC=CO1","C6H6O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Furylethylene","gaseous;C6H6O : molecular_formula","C=CC1=CC=CO1","C6H6O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Glutarimide","gaseous;C5H7NO2 : molecular_formula","C1CC(=O)NC(=O)C1","C5H7NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Glutarimide","gaseous;C5H7NO2 : molecular_formula","C1CC(=O)NC(=O)C1","C5H7NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Glycidyl butyrate","gaseous;C7H12O3 : molecular_formula","CCCC(=O)OCC1CO1","C7H12O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Glycidyl butyrate","gaseous;C7H12O3 : molecular_formula","CCCC(=O)OCC1CO1","C7H12O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Glycine","gaseous;C2H5NO2 : molecular_formula","C(C(=O)O)N","C2H5NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Glycine","gaseous;C2H5NO2 : molecular_formula","C(C(=O)O)N","C2H5NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Glycine, N,N-dimethyl-, methyl ester","gaseous;C5H11NO2 : molecular_formula","CN(C)CC(=O)OC","C5H11NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Glycine, N,N-dimethyl-, methyl ester","gaseous;C5H11NO2 : molecular_formula","CN(C)CC(=O)OC","C5H11NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["H2NCH2CH2CN","gaseous;C3H6N2 : molecular_formula","C(CN)C#N","C3H6N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["H2NCH2CH2CN","gaseous;C3H6N2 : molecular_formula","C(CN)C#N","C3H6N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Heneicosane, 11-decyl-","gaseous;C31H64 : molecular_formula","CCCCCCCCCCC(CCCCCCCCCC)CCCCCCCCCC","C31H64","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Heneicosane, 11-decyl-","gaseous;C31H64 : molecular_formula","CCCCCCCCCCC(CCCCCCCCCC)CCCCCCCCCC","C31H64","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Heptadecane","gaseous;C17H36 : molecular_formula","CCCCCCCCCCCCCCCCC","C17H36","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Heptadecane","gaseous;C17H36 : molecular_formula","CCCCCCCCCCCCCCCCC","C17H36","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Heptanal","gaseous;C7H14O : molecular_formula","CCCCCCC=O","C7H14O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Heptanal","gaseous;C7H14O : molecular_formula","CCCCCCC=O","C7H14O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Heptane","gaseous;C7H16 : molecular_formula","CCCCCCC","C7H16","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Heptane","gaseous;C7H16 : molecular_formula","CCCCCCC","C7H16","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Heptane, 2,2-dimethyl-","gaseous;C9H20 : molecular_formula","CCCCCC(C)(C)C","C9H20","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Heptane, 2,2-dimethyl-","gaseous;C9H20 : molecular_formula","CCCCCC(C)(C)C","C9H20","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Heptane, 2-methyl-","gaseous;C8H18 : molecular_formula","CCCCCC(C)C","C8H18","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Heptane, 2-methyl-","gaseous;C8H18 : molecular_formula","CCCCCC(C)C","C8H18","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Heptane, 3-methyl-","gaseous;C8H18 : molecular_formula","CCCCC(C)CC","C8H18","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Heptane, 3-methyl-","gaseous;C8H18 : molecular_formula","CCCCC(C)CC","C8H18","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Heptane, 4-methyl-","gaseous;C8H18 : molecular_formula","CCCC(C)CCC","C8H18","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Heptane, 4-methyl-","gaseous;C8H18 : molecular_formula","CCCC(C)CCC","C8H18","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Heptanenitrile","gaseous;C7H13N : molecular_formula","CCCCCCC#N","C7H13N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Heptanenitrile","gaseous;C7H13N : molecular_formula","CCCCCCC#N","C7H13N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Heptanoic acid","gaseous;C7H14O2 : molecular_formula","CCCCCCC(=O)O","C7H14O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Heptanoic acid","gaseous;C7H14O2 : molecular_formula","CCCCCCC(=O)O","C7H14O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Heptanoic acid, ethyl ester","gaseous;C9H18O2 : molecular_formula","CCCCCCC(=O)OCC","C9H18O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Heptanoic acid, ethyl ester","gaseous;C9H18O2 : molecular_formula","CCCCCCC(=O)OCC","C9H18O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Heptanoic acid, methyl ester","gaseous;C8H16O2 : molecular_formula","CCCCCCC(=O)OC","C8H16O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Heptanoic acid, methyl ester","gaseous;C8H16O2 : molecular_formula","CCCCCCC(=O)OC","C8H16O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Heptanolactone","gaseous;C7H12O2 : molecular_formula","C1CCCOC(=O)CC1","C7H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Heptanolactone","gaseous;C7H12O2 : molecular_formula","C1CCCOC(=O)CC1","C7H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Heptylcyclohexane","gaseous;C13H26 : molecular_formula","CCCCCCCC1CCCCC1","C13H26","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Heptylcyclohexane","gaseous;C13H26 : molecular_formula","CCCCCCCC1CCCCC1","C13H26","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexacyclopropylethane","gaseous;C20H30 : molecular_formula","C1CC1C(C2CC2)(C3CC3)C(C4CC4)(C5CC5)C6CC6","C20H30","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexacyclopropylethane","gaseous;C20H30 : molecular_formula","C1CC1C(C2CC2)(C3CC3)C(C4CC4)(C5CC5)C6CC6","C20H30","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexadecane","gaseous;C16H34 : molecular_formula","CCCCCCCCCCCCCCCC","C16H34","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexadecane","gaseous;C16H34 : molecular_formula","CCCCCCCCCCCCCCCC","C16H34","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexadecanoic acid","gaseous;C16H32O2 : molecular_formula","CCCCCCCCCCCCCCCC(=O)O","C16H32O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexadecanoic acid","gaseous;C16H32O2 : molecular_formula","CCCCCCCCCCCCCCCC(=O)O","C16H32O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexahydro-1,3,5-trinitroso-1,3,5-triazine","gaseous;C3H6N6O3 : molecular_formula","C1N(CN(CN1N=O)N=O)N=O","C3H6N6O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexahydro-1,3,5-trinitroso-1,3,5-triazine","gaseous;C3H6N6O3 : molecular_formula","C1N(CN(CN1N=O)N=O)N=O","C3H6N6O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexamethylenetetramine","gaseous;C6H12N4 : molecular_formula","C1N2CN3CN1CN(C2)C3","C6H12N4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexamethylenetetramine","gaseous;C6H12N4 : molecular_formula","C1N2CN3CN1CN(C2)C3","C6H12N4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexane","gaseous;C6H14 : molecular_formula","CCCCCC","C6H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexane","gaseous;C6H14 : molecular_formula","CCCCCC","C6H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexane, 2,2,5,5-tetramethyl-","gaseous;C10H22 : molecular_formula","CC(C)(C)CCC(C)(C)C","C10H22","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexane, 2,2,5,5-tetramethyl-","gaseous;C10H22 : molecular_formula","CC(C)(C)CCC(C)(C)C","C10H22","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexane, 2,2,5-trimethyl-","gaseous;C9H20 : molecular_formula","CC(C)CCC(C)(C)C","C9H20","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexane, 2,2,5-trimethyl-","gaseous;C9H20 : molecular_formula","CC(C)CCC(C)(C)C","C9H20","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexane, 2,2-dimethyl-","gaseous;C8H18 : molecular_formula","CCCCC(C)(C)C","C8H18","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexane, 2,2-dimethyl-","gaseous;C8H18 : molecular_formula","CCCCC(C)(C)C","C8H18","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexane, 2,3,5-trimethyl-","gaseous;C9H20 : molecular_formula","CC(C)CC(C)C(C)C","C9H20","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexane, 2,3,5-trimethyl-","gaseous;C9H20 : molecular_formula","CC(C)CC(C)C(C)C","C9H20","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexane, 2,3-dimethyl-","gaseous;C8H18 : molecular_formula","CCCC(C)C(C)C","C8H18","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexane, 2,3-dimethyl-","gaseous;C8H18 : molecular_formula","CCCC(C)C(C)C","C8H18","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexane, 2,4-dimethyl-","gaseous;C8H18 : molecular_formula","CCC(C)CC(C)C","C8H18","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexane, 2,4-dimethyl-","gaseous;C8H18 : molecular_formula","CCC(C)CC(C)C","C8H18","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexane, 2,5-dimethyl-","gaseous;C8H18 : molecular_formula","CC(C)CCC(C)C","C8H18","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexane, 2,5-dimethyl-","gaseous;C8H18 : molecular_formula","CC(C)CCC(C)C","C8H18","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexane, 2-methyl-","gaseous;C7H16 : molecular_formula","CCCCC(C)C","C7H16","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexane, 2-methyl-","gaseous;C7H16 : molecular_formula","CCCCC(C)C","C7H16","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Pentanone, 3,3,4,4-tetramethyl-","gaseous;C9H18O : molecular_formula","CC(=O)C(C)(C)C(C)(C)C","C9H18O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Pentanone, 3,3,4,4-tetramethyl-","gaseous;C9H18O : molecular_formula","CC(=O)C(C)(C)C(C)(C)C","C9H18O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Pentanone, 3,3,4,4-tetramethyl-","gaseous;C9H18O : molecular_formula","CC(=O)C(C)(C)C(C)(C)C","C9H18O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Pentanone, 3,3,4,4-tetramethyl-","gaseous;C9H18O : molecular_formula","CC(=O)C(C)(C)C(C)(C)C","C9H18O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexane, 3,3-dimethyl-","gaseous;C8H18 : molecular_formula","CCCC(C)(C)CC","C8H18","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexane, 3,3-dimethyl-","gaseous;C8H18 : molecular_formula","CCCC(C)(C)CC","C8H18","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexane, 3,4-dimethyl-","gaseous;C8H18 : molecular_formula","CCC(C)C(C)CC","C8H18","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexane, 3,4-dimethyl-","gaseous;C8H18 : molecular_formula","CCC(C)C(C)CC","C8H18","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexane, 3-ethyl-","gaseous;C8H18 : molecular_formula","CCCC(CC)CC","C8H18","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexane, 3-ethyl-","gaseous;C8H18 : molecular_formula","CCCC(CC)CC","C8H18","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexane, 3-methyl-","gaseous;C7H16 : molecular_formula","CCCC(C)CC","C7H16","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexane, 3-methyl-","gaseous;C7H16 : molecular_formula","CCCC(C)CC","C7H16","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexanedinitrile","gaseous;C6H8N2 : molecular_formula","C(CCC#N)CC#N","C6H8N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexanedinitrile","gaseous;C6H8N2 : molecular_formula","C(CCC#N)CC#N","C6H8N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexanitroethane","gaseous;C2N6O12 : molecular_formula","C(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]","C2N6O12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexanitroethane","gaseous;C2N6O12 : molecular_formula","C(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]","C2N6O12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexanoic acid","gaseous;C6H12O2 : molecular_formula","CCCCCC(=O)O","C6H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexanoic acid","gaseous;C6H12O2 : molecular_formula","CCCCCC(=O)O","C6H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexanoic acid, 2-ethyl-","gaseous;C8H16O2 : molecular_formula","CCCCC(CC)C(=O)O","C8H16O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexanoic acid, 2-ethyl-","gaseous;C8H16O2 : molecular_formula","CCCCC(CC)C(=O)O","C8H16O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexanoic acid, 6-amino-","gaseous;C6H13NO2 : molecular_formula","C(CCC(=O)O)CCN","C6H13NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexanoic acid, 6-amino-","gaseous;C6H13NO2 : molecular_formula","C(CCC(=O)O)CCN","C6H13NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexanoic acid, ethyl ester","gaseous;C8H16O2 : molecular_formula","CCCCCC(=O)OCC","C8H16O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexanoic acid, ethyl ester","gaseous;C8H16O2 : molecular_formula","CCCCCC(=O)OCC","C8H16O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexanoic acid, methyl ester","gaseous;C7H14O2 : molecular_formula","CCCCCC(=O)OC","C7H14O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexanoic acid, methyl ester","gaseous;C7H14O2 : molecular_formula","CCCCCC(=O)OC","C7H14O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexene-","gaseous;C6H12 : molecular_formula","CCCC=CC","C6H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hexene-","gaseous;C6H12 : molecular_formula","CCCC=CC","C6H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Homocubane-4-carboxylic acid","gaseous;C10H10O2 : molecular_formula","C1C2C3C4C1C5C2C3C45C(=O)O","C10H10O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Homocubane-4-carboxylic acid","gaseous;C10H10O2 : molecular_formula","C1C2C3C4C1C5C2C3C45C(=O)O","C10H10O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hydrazine","gaseous;H4N2 : molecular_formula","NN","H4N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hydrazine","gaseous;H4N2 : molecular_formula","NN","H4N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hydrazine, 1,1-dimethyl-","gaseous;C2H8N2 : molecular_formula","CN(C)N","C2H8N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hydrazine, 1,1-dimethyl-","gaseous;C2H8N2 : molecular_formula","CN(C)N","C2H8N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hydrazine, 1,2-dibutyl-","gaseous;C8H22Cl2N2 : molecular_formula","CCCCNNCCCC.Cl.Cl","C8H22Cl2N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hydrazine, 1,2-dibutyl-","gaseous;C8H22Cl2N2 : molecular_formula","CCCCNNCCCC.Cl.Cl","C8H22Cl2N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hydrazine, methyl-","gaseous;CH6N2 : molecular_formula","CNN","CH6N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hydrazine, methyl-","gaseous;CH6N2 : molecular_formula","CNN","CH6N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hydrazine, phenyl-","gaseous;C6H9ClN2 : molecular_formula","C1=CC=C(C=C1)NN.Cl","C6H9ClN2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hydrazine, phenyl-","gaseous;C6H9ClN2 : molecular_formula","C1=CC=C(C=C1)NN.Cl","C6H9ClN2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hydrogen atom","gaseous;H2 : molecular_formula","[HH]","H2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hydrogen atom","gaseous;H2 : molecular_formula","[HH]","H2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hydrogen cyanide","gaseous;CHN : molecular_formula","C#N","CHN","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hydrogen cyanide","gaseous;CHN : molecular_formula","C#N","CHN","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hydrogen peroxide","gaseous;H2O2 : molecular_formula","OO","H2O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hydrogen peroxide","gaseous;H2O2 : molecular_formula","OO","H2O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hydroperoxide, 1-methyl-1-phenylethyl","gaseous;C9H12O2 : molecular_formula","CC(C)(C1=CC=CC=C1)OO","C9H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hydroperoxide, 1-methyl-1-phenylethyl","gaseous;C9H12O2 : molecular_formula","CC(C)(C1=CC=CC=C1)OO","C9H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hydroperoxide, 1-methylethyl","gaseous;C3H8O2 : molecular_formula","CC(C)OO","C3H8O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hydroperoxide, 1-methylethyl","gaseous;C3H8O2 : molecular_formula","CC(C)OO","C3H8O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hydroperoxy radical","gaseous;HO2- : molecular_formula","O[O-]","HO2-","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hydroperoxy radical","gaseous;HO2- : molecular_formula","O[O-]","HO2-","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hydroquinone","gaseous;C6H6O2 : molecular_formula","C1=CC(=CC=C1O)O","C6H6O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hydroquinone","gaseous;C6H6O2 : molecular_formula","C1=CC(=CC=C1O)O","C6H6O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hydroxyl radical","gaseous;HO- : molecular_formula","[OH-]","HO-","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hydroxyl radical","gaseous;HO- : molecular_formula","[OH-]","HO-","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hydroxymethyl radical","gaseous;CH4O : molecular_formula","[CH2]O","CH4O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Hydroxymethyl radical","gaseous;CH4O : molecular_formula","[CH2]O","CH4O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Imidodicarbonic diamide","gaseous;C2H5N3O2 : molecular_formula","C(=O)(N)NC(=O)N","C2H5N3O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Imidodicarbonic diamide","gaseous;C2H5N3O2 : molecular_formula","C(=O)(N)NC(=O)N","C2H5N3O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Imidogen","gaseous;H3N : molecular_formula","N","H3N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Imidogen","gaseous;H3N : molecular_formula","N","H3N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Indane","gaseous;C9H10 : molecular_formula","C1CC2=CC=CC=C2C1","C9H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Indane","gaseous;C9H10 : molecular_formula","C1CC2=CC=CC=C2C1","C9H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Indene","gaseous;C9H8 : molecular_formula","C1C=CC2=CC=CC=C21","C9H8","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Indene","gaseous;C9H8 : molecular_formula","C1C=CC2=CC=CC=C21","C9H8","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["iso-decane","gaseous;C10H22 : molecular_formula","CCCCCCCC(C)C","C10H22","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["iso-decane","gaseous;C10H22 : molecular_formula","CCCCCCCC(C)C","C10H22","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Iso-propyl nitrite","gaseous;C3H7NO2 : molecular_formula","CC(C)ON=O","C3H7NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Iso-propyl nitrite","gaseous;C3H7NO2 : molecular_formula","CC(C)ON=O","C3H7NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isobutane","gaseous;C4H10 : molecular_formula","CC(C)C","C4H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isobutane","gaseous;C4H10 : molecular_formula","CC(C)C","C4H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isobutyl radical","gaseous;C25H31BrN4O4 : molecular_formula","CCCCCCOC1=CC=C(C=C1)OCCOC2=C(C=C(C=C2Br)C=NN3C=NN=C3)OCC","C25H31BrN4O4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isobutyl radical","gaseous;C25H31BrN4O4 : molecular_formula","CCCCCCOC1=CC=C(C=C1)OCCOC2=C(C=C(C=C2Br)C=NN3C=NN=C3)OCC","C25H31BrN4O4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isochroman","gaseous;C9H10O : molecular_formula","C1COCC2=CC=CC=C21","C9H10O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isochroman","gaseous;C9H10O : molecular_formula","C1COCC2=CC=CC=C21","C9H10O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isocyanic acid","gaseous;CHNO : molecular_formula","C(=N)=O","CHNO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isocyanic acid","gaseous;CHNO : molecular_formula","C(=N)=O","CHNO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isophthalamide","gaseous;C8H8N2O2 : molecular_formula","C1=CC(=CC(=C1)C(=O)N)C(=O)N","C8H8N2O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isophthalamide","gaseous;C8H8N2O2 : molecular_formula","C1=CC(=CC(=C1)C(=O)N)C(=O)N","C8H8N2O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isopropyl alcohol","gaseous;C3H8O : molecular_formula","CC(C)O","C3H8O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isopropyl alcohol","gaseous;C3H8O : molecular_formula","CC(C)O","C3H8O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isopropyl radical","gaseous;C3H8 : molecular_formula","C[CH]C","C3H8","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isopropyl radical","gaseous;C3H8 : molecular_formula","C[CH]C","C3H8","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isoquinoline","gaseous;C9H7N : molecular_formula","C1=CC=C2C=NC=CC2=C1","C9H7N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isoquinoline","gaseous;C9H7N : molecular_formula","C1=CC=C2C=NC=CC2=C1","C9H7N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isoxazole","gaseous;C3H3NO : molecular_formula","C1=CON=C1","C3H3NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isoxazole","gaseous;C3H3NO : molecular_formula","C1=CON=C1","C3H3NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isoxazole, 3,5-dimethyl-","gaseous;C5H7NO : molecular_formula","CC1=CC(=NO1)C","C5H7NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isoxazole, 3,5-dimethyl-","gaseous;C5H7NO : molecular_formula","CC1=CC(=NO1)C","C5H7NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isoxazole, 3-methyl-5-phenyl-","gaseous;C10H9NO : molecular_formula","CC1=NOC(=C1)C2=CC=CC=C2","C10H9NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isoxazole, 3-methyl-5-phenyl-","gaseous;C10H9NO : molecular_formula","CC1=NOC(=C1)C2=CC=CC=C2","C10H9NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isoxazole, 3-phenyl-","gaseous;C9H7NO : molecular_formula","C1=CC=C(C=C1)C2=NOC=C2","C9H7NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isoxazole, 3-phenyl-","gaseous;C9H7NO : molecular_formula","C1=CC=C(C=C1)C2=NOC=C2","C9H7NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isoxazole, 5-methyl-","gaseous;C4H5NO : molecular_formula","CC1=CC=NO1","C4H5NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isoxazole, 5-methyl-","gaseous;C4H5NO : molecular_formula","CC1=CC=NO1","C4H5NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isoxazole, 5-methyl-3-phenyl-","gaseous;C10H9NO : molecular_formula","CC1=CC(=NO1)C2=CC=CC=C2","C10H9NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isoxazole, 5-methyl-3-phenyl-","gaseous;C10H9NO : molecular_formula","CC1=CC(=NO1)C2=CC=CC=C2","C10H9NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isoxazole, 5-phenyl-","gaseous;C9H7NO : molecular_formula","C1=CC=C(C=C1)C2=CC=NO2","C9H7NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isoxazole, 5-phenyl-","gaseous;C9H7NO : molecular_formula","C1=CC=C(C=C1)C2=CC=NO2","C9H7NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isoxazole, trimethyl-","gaseous;C6H9NO : molecular_formula","CC1=C(ON=C1C)C","C6H9NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Isoxazole, trimethyl-","gaseous;C6H9NO : molecular_formula","CC1=C(ON=C1C)C","C6H9NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ketene","gaseous;C2H2O : molecular_formula","C=C=O","C2H2O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ketene","gaseous;C2H2O : molecular_formula","C=C=O","C2H2O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["l,3,6-Trioxocane","gaseous;C5H10O3 : molecular_formula","C1COCOCCO1","C5H10O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["l,3,6-Trioxocane","gaseous;C5H10O3 : molecular_formula","C1COCOCCO1","C5H10O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["m-Nitroaniline","gaseous;C6H6N2O2 : molecular_formula","C1=CC(=CC(=C1)[N+](=O)[O-])N","C6H6N2O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["m-Nitroaniline","gaseous;C6H6N2O2 : molecular_formula","C1=CC(=CC(=C1)[N+](=O)[O-])N","C6H6N2O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["m-Terphenyl","gaseous;C18H14 : molecular_formula","C1=CC=C(C=C1)C2=CC(=CC=C2)C3=CC=CC=C3","C18H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["m-Terphenyl","gaseous;C18H14 : molecular_formula","C1=CC=C(C=C1)C2=CC(=CC=C2)C3=CC=CC=C3","C18H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Malononitrile","gaseous;C3H2N2 : molecular_formula","C(C#N)C#N","C3H2N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Malononitrile","gaseous;C3H2N2 : molecular_formula","C(C#N)C#N","C3H2N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Meso 1,2,6,7-cyclodecatetraene","gaseous;C10H12 : molecular_formula","C1CC=C=CCCC=C=C1","C10H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Meso 1,2,6,7-cyclodecatetraene","gaseous;C10H12 : molecular_formula","C1CC=C=CCCC=C=C1","C10H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Meso-2,3-diethyl-2,3-dimethylsuccinonitrile","gaseous;C10H16N2 : molecular_formula","CCC(C)(C#N)C(C)(CC)C#N","C10H16N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Meso-2,3-diethyl-2,3-dimethylsuccinonitrile","gaseous;C10H16N2 : molecular_formula","CCC(C)(C#N)C(C)(CC)C#N","C10H16N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Meso-2,3-dimethoxy-2,3-diphenylsuccinnonitrile","gaseous;C18H16N2O2 : molecular_formula","COC(C#N)(C1=CC=CC=C1)C(C#N)(C2=CC=CC=C2)OC","C18H16N2O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Meso-2,3-dimethoxy-2,3-diphenylsuccinnonitrile","gaseous;C18H16N2O2 : molecular_formula","COC(C#N)(C1=CC=CC=C1)C(C#N)(C2=CC=CC=C2)OC","C18H16N2O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Meso-3,4-dicyclohexyl-2,5-dimethylhexan","gaseous;C20H38 : molecular_formula","CC(C)C(C1CCCCC1)C(C2CCCCC2)C(C)C","C20H38","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Meso-3,4-dicyclohexyl-2,5-dimethylhexan","gaseous;C20H38 : molecular_formula","CC(C)C(C1CCCCC1)C(C2CCCCC2)C(C)C","C20H38","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methacrylamide","gaseous;C4H7NO : molecular_formula","CC(=C)C(=O)N","C4H7NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methacrylamide","gaseous;C4H7NO : molecular_formula","CC(=C)C(=O)N","C4H7NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methanamine, 1,1-dimethoxy-N,N-dimethyl-","gaseous;C5H14NO2+ : molecular_formula","C[NH+](C)C(OC)OC","C5H14NO2+","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methanamine, 1,1-dimethoxy-N,N-dimethyl-","gaseous;C5H14NO2+ : molecular_formula","C[NH+](C)C(OC)OC","C5H14NO2+","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methanamine, N-methyl-","gaseous;C2H7N : molecular_formula","CNC","C2H7N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methanamine, N-methyl-","gaseous;C2H7N : molecular_formula","CNC","C2H7N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methanamine, N-methyl-N-nitro-","gaseous;C2H6N2O2 : molecular_formula","CN(C)[N+](=O)[O-]","C2H6N2O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methanamine, N-methyl-N-nitro-","gaseous;C2H6N2O2 : molecular_formula","CN(C)[N+](=O)[O-]","C2H6N2O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methane","gaseous;CH4 : molecular_formula","C","CH4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methane","gaseous;CH4 : molecular_formula","C","CH4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methane, diazo-","gaseous;CH2N2 : molecular_formula","C=[N+]=[N-]","CH2N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methane, diazo-","gaseous;CH2N2 : molecular_formula","C=[N+]=[N-]","CH2N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methane, dimethoxy-","gaseous;C3H8O2 : molecular_formula","COCOC","C3H8O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methane, dimethoxy-","gaseous;C3H8O2 : molecular_formula","COCOC","C3H8O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methane, isocyano-","gaseous;C2H3N : molecular_formula","C[N+]#[C-]","C2H3N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methane, isocyano-","gaseous;C2H3N : molecular_formula","C[N+]#[C-]","C2H3N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methane, nitro-","gaseous;CH3NO2 : molecular_formula","C[N+](=O)[O-]","CH3NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methane, nitro-","gaseous;CH3NO2 : molecular_formula","C[N+](=O)[O-]","CH3NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methane, tetranitro-","gaseous;CN4O8 : molecular_formula","C([N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]","CN4O8","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methane, tetranitro-","gaseous;CN4O8 : molecular_formula","C([N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]","CN4O8","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methane, trimethoxy-","gaseous;C4H10O3 : molecular_formula","COC(OC)OC","C4H10O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methane, trimethoxy-","gaseous;C4H10O3 : molecular_formula","COC(OC)OC","C4H10O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methanetetracarbonitrile","gaseous;C5N4 : molecular_formula","C(#N)C(C#N)(C#N)C#N","C5N4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methanetetracarbonitrile","gaseous;C5N4 : molecular_formula","C(#N)C(C#N)(C#N)C#N","C5N4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methanimine","gaseous;CH3N : molecular_formula","C=N","CH3N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methanimine","gaseous;CH3N : molecular_formula","C=N","CH3N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methoxy radical","gaseous;CH4O : molecular_formula","C[O]","CH4O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methoxy radical","gaseous;CH4O : molecular_formula","C[O]","CH4O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methoxy radical","gaseous;CH4O : molecular_formula","C[O]","CH4O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methoxy radical","gaseous;CH4O : molecular_formula","C[O]","CH4O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methyl(1,1,2-trimethylpropyl)malononitrile","gaseous;C10H16N2 : molecular_formula","CC(C)C(C)(C)C(C)(C#N)C#N","C10H16N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methyl(1,1,2-trimethylpropyl)malononitrile","gaseous;C10H16N2 : molecular_formula","CC(C)C(C)(C)C(C)(C#N)C#N","C10H16N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methyl 2-furoate","gaseous;C6H6O3 : molecular_formula","COC(=O)C1=CC=CO1","C6H6O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methyl 2-furoate","gaseous;C6H6O3 : molecular_formula","COC(=O)C1=CC=CO1","C6H6O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methyl alcohol","gaseous;CH4O : molecular_formula","CO","CH4O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methyl alcohol","gaseous;CH4O : molecular_formula","CO","CH4O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methyl formate","gaseous;C2H4O2 : molecular_formula","COC=O","C2H4O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methyl formate","gaseous;C2H4O2 : molecular_formula","COC=O","C2H4O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methyl isobutyl ketone","gaseous;C6H12O : molecular_formula","CC(C)CC(=O)C","C6H12O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methyl isobutyl ketone","gaseous;C6H12O : molecular_formula","CC(C)CC(=O)C","C6H12O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methyl nitrate","gaseous;CH3NO3 : molecular_formula","CO[N+](=O)[O-]","CH3NO3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methyl nitrate","gaseous;CH3NO3 : molecular_formula","CO[N+](=O)[O-]","CH3NO3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methyl nitrite","gaseous;CH3NO2 : molecular_formula","CON=O","CH3NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methyl nitrite","gaseous;CH3NO2 : molecular_formula","CON=O","CH3NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methyl peroxide","gaseous;CH4O2 : molecular_formula","COO","CH4O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methyl peroxide","gaseous;CH4O2 : molecular_formula","COO","CH4O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methyl radical","gaseous;CH4 : molecular_formula","C","CH4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methyl radical","gaseous;CH4 : molecular_formula","C","CH4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methyl vinyl ketone","gaseous;C4H6O : molecular_formula","CC(=O)C=C","C4H6O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methyl vinyl ketone","gaseous;C4H6O : molecular_formula","CC(=O)C=C","C4H6O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methylamine","gaseous;CH5N : molecular_formula","CN","CH5N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methylamine","gaseous;CH5N : molecular_formula","CN","CH5N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methylamine","gaseous;CH5N : molecular_formula","CN","CH5N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methylamine","gaseous;CH5N : molecular_formula","CN","CH5N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methyldinitramine","gaseous;CH3N3O4 : molecular_formula","CN([N+](=O)[O-])[N+](=O)[O-]","CH3N3O4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methyldinitramine","gaseous;CH3N3O4 : molecular_formula","CN([N+](=O)[O-])[N+](=O)[O-]","CH3N3O4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methylene diacetate","gaseous;C5H8O4 : molecular_formula","CC(=O)OCOC(=O)C","C5H8O4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methylene diacetate","gaseous;C5H8O4 : molecular_formula","CC(=O)OCOC(=O)C","C5H8O4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methylenecyclopropane","gaseous;C4H6 : molecular_formula","C=C1CC1","C4H6","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Methylenecyclopropane","gaseous;C4H6 : molecular_formula","C=C1CC1","C4H6","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Monomethyl carbonate","gaseous;C2H4O3 : molecular_formula","COC(=O)O","C2H4O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Monomethyl carbonate","gaseous;C2H4O3 : molecular_formula","COC(=O)O","C2H4O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Morpholine, 4-nitro-","gaseous;C4H8N2O3 : molecular_formula","C1COCCN1[N+](=O)[O-]","C4H8N2O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Morpholine, 4-nitro-","gaseous;C4H8N2O3 : molecular_formula","C1COCCN1[N+](=O)[O-]","C4H8N2O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Morpholine, 4-nitroso-","gaseous;C4H8N2O2 : molecular_formula","C1COCCN1N=O","C4H8N2O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Morpholine, 4-nitroso-","gaseous;C4H8N2O2 : molecular_formula","C1COCCN1N=O","C4H8N2O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["N-(2-Methylpropylidene)-butylamine","gaseous;C8H17N : molecular_formula","CCCCN=CC(C)C","C8H17N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["N-(2-Methylpropylidene)-butylamine","gaseous;C8H17N : molecular_formula","CCCCN=CC(C)C","C8H17N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["N-(3-Phenoxy-2-hydroxypropyl)aniline","gaseous;C15H17NO2 : molecular_formula","C1=CC=C(C=C1)NCC(COC2=CC=CC=C2)O","C15H17NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["N-(3-Phenoxy-2-hydroxypropyl)aniline","gaseous;C15H17NO2 : molecular_formula","C1=CC=C(C=C1)NCC(COC2=CC=CC=C2)O","C15H17NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["n-Butyl 3-pentenoate","gaseous;C9H16O2 : molecular_formula","CCCCOC(=O)CC=CC","C9H16O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["n-Butyl 3-pentenoate","gaseous;C9H16O2 : molecular_formula","CCCCOC(=O)CC=CC","C9H16O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["n-Dodecane","gaseous;C12H26 : molecular_formula","CCCCCCCCCCCC","C12H26","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["n-Dodecylcyclopentane","gaseous;C17H34 : molecular_formula","CCCCCCCCCCCCC1CCCC1","C17H34","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["n-Hexadecylcyclopentane","gaseous;C21H42 : molecular_formula","CCCCCCCCCCCCCCCCC1CCCC1","C21H42","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["N,N'-Bis-(m-methoxyphenyl)terphtalamide","gaseous;C22H20N2O4 : molecular_formula","COC1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)C(=O)NC3=CC(=CC=C3)OC","C22H20N2O4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["N,N'-Bis-(p-methoxyphenyl)terephthalamide","gaseous;C22H20N2O4 : molecular_formula","COC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)OC","C22H20N2O4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["N,N-Dimethyl-1-adamantylcarboxamide","gaseous;C13H21NO : molecular_formula","CN(C)C(=O)C12CC3CC(C1)CC(C3)C2","C13H21NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["N,N-Dimethyl 4-methoxybenzamide","gaseous;C10H13NO2 : molecular_formula","CN(C)C(=O)C1=CC=C(C=C1)OC","C10H13NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["N,N-Dimethylamino-2,4,6-heptatriene-7al","gaseous;C9H13NO : molecular_formula","CN(C)C=CC=CC=CC=O","C9H13NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["N-Nitrobis-(2,2-dinitropropyl)amine","gaseous;C6H10N6O10 : molecular_formula","CC(CN(CC(C)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]","C6H10N6O10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["N-Nonylcyclohexane","gaseous;C15H30 : molecular_formula","CCCCCCCCCC1CCCCC1","C15H30","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["n-Nonylcyclopentane","gaseous;C14H28 : molecular_formula","CCCCCCCCCC1CCCC1","C14H28","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["N-Phenylglycine","gaseous;C8H8NNaO2 : molecular_formula","C1=CC=C(C=C1)NCC(=O)[O-].[Na+]","C8H8NNaO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["N-Phenylglycine","gaseous;C8H8NNaO2 : molecular_formula","C1=CC=C(C=C1)NCC(=O)[O-].[Na+]","C8H8NNaO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["n-Tridecylcyclopentane","gaseous;C18H36 : molecular_formula","CCCCCCCCCCCCCC1CCCC1","C18H36","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Naphthacene","gaseous;C18H12 : molecular_formula","C1=CC=C2C=C3C=C4C=CC=CC4=CC3=CC2=C1","C18H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Naphthalene, 1,8-dimethyl-","gaseous;C12H12 : molecular_formula","CC1=C2C(=CC=CC2=CC=C1)C","C12H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Naphthalene, 2-methyl-","gaseous;C11H10 : molecular_formula","CC1=CC2=CC=CC=C2C=C1","C11H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Naphthalene, decahydro-, trans-","gaseous;C10H18 : molecular_formula","C1CCC2CCCCC2C1","C10H18","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Nitric acid, ethyl ester","gaseous;C2H5NO3 : molecular_formula","CCO[N+](=O)[O-]","C2H5NO3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Nitrogen trioxide","gaseous;HNO3 : molecular_formula","[N+](=O)([O-])[O]","HNO3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Nitrosyl hydride","gaseous;HNO : molecular_formula","N=O","HNO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Nonadecane","gaseous;C19H40 : molecular_formula","CCCCCCCCCCCCCCCCCCC","C19H40","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Nonane, 5-methyl-","gaseous;C10H22 : molecular_formula","CCCCC(C)CCCC","C10H22","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Nonanoic acid","gaseous;C9H18O2 : molecular_formula","CCCCCCCCC(=O)O","C9H18O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Nortricyclene","gaseous;C7H10 : molecular_formula","C1C2CC3C1C3C2","C7H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["o-Terphenyl","gaseous;C18H14 : molecular_formula","C1=CC=C(C=C1)C2=CC=CC=C2C3=CC=CC=C3","C18H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Octadecane","gaseous;C18H38 : molecular_formula","CCCCCCCCCCCCCCCCCC","C18H38","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Octane","gaseous;C8H18 : molecular_formula","CCCCCCCC","C8H18","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Octanenitrile","gaseous;C8H15N : molecular_formula","CCCCCCCC#N","C8H15N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Octanone-4-oxime","gaseous;C8H17NO : molecular_formula","CCCCC(=NO)CCC","C8H17NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Octanone-4-oxime","gaseous;C8H17NO : molecular_formula","CCCCC(=NO)CCC","C8H17NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Oxalic acid diphenyl ester","gaseous;C14H10O4 : molecular_formula","C1=CC=C(C=C1)OC(=O)C(=O)OC2=CC=CC=C2","C14H10O4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Oxazole, 2-ethyl-4,5-dihydro-","gaseous;C5H9NO : molecular_formula","CCC1=NCCO1","C5H9NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Oxazole, 4,5-dihydro-2-methyl-","gaseous;C4H7NO : molecular_formula","CC1=NCCO1","C4H7NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Oxetane, 3,3-dimethyl-","gaseous;C5H10O : molecular_formula","CC1(COC1)C","C5H10O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Oxirane, [(phenylmethoxy)methyl]-","gaseous;C10H12O2 : molecular_formula","C1C(O1)COCC2=CC=CC=C2","C10H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Oxirane, (butoxymethyl)-","gaseous;C7H14O2 : molecular_formula","CCCCOCC1CO1","C7H14O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Ozone","gaseous;O3 : molecular_formula","[O-][O+]=O","O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["p-Aminobenzoic acid","gaseous;C7H7NO2 : molecular_formula","C1=CC(=CC=C1C(=O)O)N","C7H7NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["p-Nitrobenzylidene tert-butylamine","gaseous;C11H14N2O2 : molecular_formula","CC(C)(C)N=CC1=CC=C(C=C1)[N+](=O)[O-]","C11H14N2O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["p-Terphenyl","gaseous;C18H14 : molecular_formula","C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3","C18H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Pentadecane","gaseous;C15H32 : molecular_formula","CCCCCCCCCCCCCCC","C15H32","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Pentalene,1,3,5-tris(1,1-dimethylethyl)-","gaseous;C20H30 : molecular_formula","CC(C)(C)C1=CC2=C(C=C(C2=C1)C(C)(C)C)C(C)(C)C","C20H30","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Pentane, 1,1'-oxybis-","gaseous;C10H22O : molecular_formula","CCCCCOCCCCC","C10H22O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Pentane, 2,2,3-trimethyl-","gaseous;C8H18 : molecular_formula","CCC(C)C(C)(C)C","C8H18","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Pentane, 2,3,4-trimethyl-","gaseous;C8H18 : molecular_formula","CC(C)C(C)C(C)C","C8H18","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Pentane, 2-methyl-","gaseous;C6H14 : molecular_formula","CCCC(C)C","C6H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Pentane, 3,3-dimethyl-","gaseous;C7H16 : molecular_formula","CCC(C)(C)CC","C7H16","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Pentane, 3-methyl-","gaseous;C6H14 : molecular_formula","CCC(C)CC","C6H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Pentanoic acid","gaseous;C5H10O2 : molecular_formula","CCCCC(=O)O","C5H10O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Pentanoic acid, 1-methylethyl ester","gaseous;C8H16O2 : molecular_formula","CCCCC(=O)OC(C)C","C8H16O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Pentanoic acid, methyl ester","gaseous;C6H12O2 : molecular_formula","CCCCC(=O)OC","C6H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Pentanoic acid, methyl ester","gaseous;C6H12O2 : molecular_formula","CCCCC(=O)OC","C6H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Peroxide, dimethyl","gaseous;C2H6O2 : molecular_formula","COOC","C2H6O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Phenanthrene, 2,4,5,7-tetramethyl-","gaseous;C18H18 : molecular_formula","CC1=CC(=C2C(=C1)C=CC3=CC(=CC(=C32)C)C)C","C18H18","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Phenanthrene, 2,4,5,7-tetramethyl-","gaseous;C18H18 : molecular_formula","CC1=CC(=C2C(=C1)C=CC3=CC(=CC(=C32)C)C)C","C18H18","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Phenanthrene, 4-methyl-","gaseous;C15H12 : molecular_formula","CC1=C2C(=CC=C1)C=CC3=CC=CC=C32","C15H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Phenanthrene, 9,10-dimethyl-","gaseous;C16H14 : molecular_formula","CC1=C(C2=CC=CC=C2C3=CC=CC=C13)C","C16H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Phenazine","gaseous;C12H8N2 : molecular_formula","C1=CC=C2C(=C1)N=C3C=CC=CC3=N2","C12H8N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Phenol, 2-(1,1-dimethylethyl)-4-methyl-","gaseous;C11H16O : molecular_formula","CC1=CC(=C(C=C1)O)C(C)(C)C","C11H16O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Phenol, 2-(1-methylpropyl)-","gaseous;C10H14O : molecular_formula","CCC(C)C1=CC=CC=C1O","C10H14O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Phenol, 2,3-dimethyl-","gaseous;C8H10O : molecular_formula","CC1=C(C(=CC=C1)O)C","C8H10O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Phenol, 2,4-bis(1,1-dimethylethyl)-","gaseous;C14H22O : molecular_formula","CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C","C14H22O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Phenol, 2,4-bis(1-methylethyl)-","gaseous;C12H18O : molecular_formula","CC(C)C1=CC(=C(C=C1)O)C(C)C","C12H18O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Phenol, 2,5-bis(1-methylethyl)-","gaseous;C12H18O : molecular_formula","CC(C)C1=CC(=C(C=C1)C(C)C)O","C12H18O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Phenol, 2-amino-","gaseous;C6H7NO : molecular_formula","C1=CC=C(C(=C1)N)O","C6H7NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Phenol, 2-ethyl-","gaseous;C8H10O : molecular_formula","CCC1=CC=CC=C1O","C8H10O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Phenol, 2-methyl-5-(1-methylethyl)-","gaseous;C10H14O : molecular_formula","CC1=C(C=C(C=C1)C(C)C)O","C10H14O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Phenol, 3-(1-methylethyl)-","gaseous;C9H12O : molecular_formula","CC(C)C1=CC(=CC=C1)O","C9H12O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Phenol, 3,5-dimethyl-","gaseous;C8H10O : molecular_formula","CC1=CC(=CC(=C1)O)C","C8H10O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Phenol, 3-methyl-2-(1-methylethyl)-","gaseous;C10H14O : molecular_formula","CC1=C(C(=CC=C1)O)C(C)C","C10H14O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Phenol, 3-nitro-","gaseous;C6H5NO3 : molecular_formula","C1=CC(=CC(=C1)O)[N+](=O)[O-]","C6H5NO3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Phenol, 4-amino-","gaseous;C6H7NO : molecular_formula","C1=CC(=CC=C1N)O","C6H7NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Phenol, 4-methyl-3-(1-methylethyl)-","gaseous;C10H14O : molecular_formula","CC1=C(C=C(C=C1)O)C(C)C","C10H14O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Phenol, 5-methyl-2-(1-methylethyl)-","gaseous;C10H14O : molecular_formula","CC1=CC(=C(C=C1)C(C)C)O","C10H14O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Phenol, p-tert-butyl-","gaseous;C10H14O : molecular_formula","CC(C)(C)C1=CC=C(C=C1)O","C10H14O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Phenylacetylene","gaseous;C8H6 : molecular_formula","C#CC1=CC=CC=C1","C8H6","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Phosphino radical","gaseous;H3P : molecular_formula","P","H3P","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Phosphorus monoxide","gaseous;HOP : molecular_formula","O=[P]","HOP","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Phthalazine","gaseous;C8H6N2 : molecular_formula","C1=CC=C2C=NN=CC2=C1","C8H6N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Piperazine, 1,4-dinitroso-","gaseous;C4H8N4O2 : molecular_formula","C1CN(CCN1N=O)N=O","C4H8N4O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Piperidine, 1-nitro-","gaseous;C5H10N2O2 : molecular_formula","C1CCN(CC1)[N+](=O)[O-]","C5H10N2O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Piperidine, 2,2,6,6-tetramethyl-","gaseous;C9H19N : molecular_formula","CC1(CCCC(N1)(C)C)C","C9H19N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Prop-1-en-1-ol, 2-methyl-","gaseous;C4H8O : molecular_formula","CC(=CO)C","C4H8O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Propanal, 2-oxo-","gaseous;C3H4O2 : molecular_formula","CC(=O)C=O","C3H4O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Propanamide, 2-methyl-","gaseous;C4H9NO : molecular_formula","CC(C)C(=O)N","C4H9NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Propane, 1-(1,1-dimethylethoxy)-2-methyl-","gaseous;C8H18O : molecular_formula","CC(C)COC(C)(C)C","C8H18O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Propane, 1-ethoxy-","gaseous;C5H12O : molecular_formula","CCCOCC","C5H12O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Propane, 2-ethoxy-2-methyl-","gaseous;C6H14O : molecular_formula","CCOC(C)(C)C","C6H14O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Propane, 2-methyl-2-(1-methylethoxy)-","gaseous;C7H16O : molecular_formula","CC(C)OC(C)(C)C","C7H16O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Propanediamide","gaseous;C3H6N2O2 : molecular_formula","C(C(=O)N)C(=O)N","C3H6N2O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Propanedioic acid, diethyl ester","gaseous;C7H12O4 : molecular_formula","CCOC(=O)CC(=O)OCC","C7H12O4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Propanedioic acid, dimethyl ester","gaseous;C5H8O4 : molecular_formula","COC(=O)CC(=O)OC","C5H8O4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Propanenitrile, 3-(dimethylamino)-","gaseous;C5H10N2 : molecular_formula","CN(C)CCC#N","C5H10N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Propanoic acid","gaseous;C3H6O2 : molecular_formula","CCC(=O)O","C3H6O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Propanoic acid","gaseous;C3H6O2 : molecular_formula","CCC(=O)O","C3H6O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Propanoic acid ethoxymethyl ester","gaseous;C6H12O3 : molecular_formula","CCC(=O)OCOCC","C6H12O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Propiolonitrile","gaseous;C3HN : molecular_formula","C#CC#N","C3HN","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Propyl nitrite","gaseous;C3H7NO2 : molecular_formula","CCCON=O","C3H7NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Propylene oxide","gaseous;C3H6O : molecular_formula","CC1CO1","C3H6O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Propylhydroperoxide","gaseous;C3H8O2 : molecular_formula","CCCOO","C3H8O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Methylquinoxaline-1,4-dioxide","gaseous;C9H8N2O2+2 : molecular_formula","CC1=C[N+](=O)C2=CC=CC=C2[N+]1=O","C9H8N2O2+2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Pyrazine, 2,3-dimethyl-","gaseous;C6H8N2 : molecular_formula","CC1=NC=CN=C1C","C6H8N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Pyrazine, tetramethyl-","gaseous;C8H12N2 : molecular_formula","CC1=C(N=C(C(=N1)C)C)C","C8H12N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Pyrene, 4,5,9,10-tetrahydro-","gaseous;C16H14 : molecular_formula","C1CC2=C3C(=CC=C2)CCC4=CC=CC1=C43","C16H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Pyridine","gaseous;C5H5N : molecular_formula","C1=CC=NC=C1","C5H5N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Pyridine, 2,4-dimethyl-","gaseous;C7H9N : molecular_formula","CC1=CC(=NC=C1)C","C7H9N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Pyridine, 3,4-dimethyl-","gaseous;C7H9N : molecular_formula","CC1=C(C=NC=C1)C","C7H9N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Pyridine, 3-methyl-","gaseous;C6H7N : molecular_formula","CC1=CN=CC=C1","C6H7N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Pyridine, 5-ethyl-2-methyl-","gaseous;C8H11N : molecular_formula","CCC1=CN=C(C=C1)C","C8H11N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Quinoxaline","gaseous;C8H6N2 : molecular_formula","C1=CC=C2C(=C1)N=CC=N2","C8H6N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Quinoxaline","gaseous;C8H6N2 : molecular_formula","C1=CC=C2C(=C1)N=CC=N2","C8H6N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Quinoline, 2-methyl-","gaseous;C10H9N : molecular_formula","CC1=NC2=CC=CC=C2C=C1","C10H9N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Quinoline, 6-methyl-","gaseous;C10H9N : molecular_formula","CC1=CC2=C(C=C1)N=CC=C2","C10H9N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Quinoline, 8-methyl-","gaseous;C10H9N : molecular_formula","CC1=C2C(=CC=C1)C=CC=N2","C10H9N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Quinoxaline, 2,3-dimethyl-","gaseous;C10H10N2 : molecular_formula","CC1=NC2=CC=CC=C2N=C1C","C10H10N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["s-Triazine-2,4,6-triol","gaseous;C3H3N3O3 : molecular_formula","C1(=O)NC(=O)NC(=O)N1","C3H3N3O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Spiro[2,4]hepta-4,6-diene","gaseous;C7H8 : molecular_formula","C1CC12C=CC=C2","C7H8","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Spiro[cyclopropane(1,5')bicyclo[2.1.0]pentane]","gaseous;C7H10 : molecular_formula","C1CC2C1C23CC3","C7H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Succinonitrile","gaseous;C4H4N2 : molecular_formula","C(CC#N)C#N","C4H4N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["t-Butylperoxymethyloxirane","gaseous;C7H14O3 : molecular_formula","CC(C)(C)OOCC1CO1","C7H14O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Tert-butyl(phenylacetylenyl)ketone","gaseous;C13H14O : molecular_formula","CC(C)(C)C(=O)C#CC1=CC=CC=C1","C13H14O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Tetra-tert-butyltetrahedrane","gaseous;C20H36 : molecular_formula","CC(C)(C)C12C3(C1(C23C(C)(C)C)C(C)(C)C)C(C)(C)C","C20H36","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Tetracyanoethylene","gaseous;C6N4 : molecular_formula","C(#N)C(=C(C#N)C#N)C#N","C6N4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Tetracyclo[6.2.1.0(2,7).o(3,5)]undecane","gaseous;C11H16 : molecular_formula","C1CC2CC1C3C2C4CC4C3","C11H16","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Tetrahydrotriquinacene","gaseous;C10H14 : molecular_formula","C1CC2C=CC3C2C1CC3","C10H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Tetrahydrotriquinacene","gaseous;C10H14 : molecular_formula","C1CC2C=CC3C2C1CC3","C10H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Tetralin","gaseous;C10H12 : molecular_formula","C1CCC2=CC=CC=C2C1","C10H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Tetramethylbutanedinitrile","gaseous;C8H12N2 : molecular_formula","CC(C)(C#N)C(C)(C)C#N","C8H12N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Tetramethyldiazetine","gaseous;C6H12N2 : molecular_formula","CC1(C(N=N1)(C)C)C","C6H12N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Thymine","gaseous;C5H6N2O2 : molecular_formula","CC1=CNC(=O)NC1=O","C5H6N2O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["trans-1,2-Divinylcyclobutane","gaseous;C8H12 : molecular_formula","C=CC1CCC1C=C","C8H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["trans 4,5-Dimethyl-1,3-dioxane","gaseous;C6H12O2 : molecular_formula","CC1COCOC1C","C6H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["trans-Bicyclo[3.3.0]octane","gaseous;C8H14 : molecular_formula","C1CC2CCCC2C1","C8H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["trans-Di-tert-butylhyponitrite","gaseous;C8H18N2O2 : molecular_formula","CC(C)(C)ON=NOC(C)(C)C","C8H18N2O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Tricyclo[3.2.1.0<sup>1,5</sup>]octane","gaseous;C8H12 : molecular_formula","C1CC23CCC2(C1)C3","C8H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Tricyclo[4.1.0.0<sup>2,4</sup>]-heptane","gaseous;C7H10 : molecular_formula","C1C2CC2C3C1C3","C7H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Tricyclo[4.2.1.0(2,5)]non-2(5)-ene","gaseous;C9H10 : molecular_formula","C1CC2=C1C34C2(C3)CC4","C9H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Tricyclo[4.3.1.0(1,6)]deca-2,4-diene","gaseous;C10H12 : molecular_formula","C1CC23CC2(C1)C=CC=C3","C10H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Tricyclo[4.4.2.0(1,6)dodeca-2,4,8-triene","gaseous;C12H14 : molecular_formula","C1CC23C1(CC=CC2)C=CC=C3","C12H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Tricyclo[4.4.2.0(1,6)dodeca-2,4,8-triene","gaseous;C12H14 : molecular_formula","C1CC23C1(CC=CC2)C=CC=C3","C12H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Triethanolamine","gaseous;C6H15NO3 : molecular_formula","C(CO)N(CCO)CCO","C6H15NO3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Triethyl methanetricarboxylate","gaseous;C10H16O6 : molecular_formula","CCOC(=O)C(C(=O)OCC)C(=O)OCC","C10H16O6","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Trimethylamine","gaseous;C3H9N : molecular_formula","CN(C)C","C3H9N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Triphenylene","gaseous;C18H12 : molecular_formula","C1=CC=C2C(=C1)C3=CC=CC=C3C4=CC=CC=C24","C18H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Undecane","gaseous;C11H24 : molecular_formula","CCCCCCCCCCC","C11H24","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Undecanoic acid, ethyl ester","gaseous;C13H26O2 : molecular_formula","CCCCCCCCCCC(=O)OCC","C13H26O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Urea, (1,1-dimethylethyl)-","gaseous;C5H12N2O : molecular_formula","CC(C)(C)NC(=O)N","C5H12N2O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Urea, (1-methylpropyl)-","gaseous;C5H12N2O : molecular_formula","CCC(C)NC(=O)N","C5H12N2O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Urea, N,N-diethyl-","gaseous;C5H12N2O : molecular_formula","CCN(CC)C(=O)N","C5H12N2O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Urea, N,N-dimethyl-","gaseous;C3H8N2O : molecular_formula","CN(C)C(=O)N","C3H8N2O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Urethane","gaseous;C3H7NO2 : molecular_formula","CCOC(=O)N","C3H7NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Vinyl ether","gaseous;C4H6O : molecular_formula","C=COC=C","C4H6O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Water","gaseous;H2O : molecular_formula","O","H2O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Water","gaseous;H2O : molecular_formula","O","H2O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-(Tert-butoxy)-3-pentoxy-2-propanol","gaseous;C12H26O3 : molecular_formula","CCCCCOCC(COC(C)(C)C)O","C12H26O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-(Tert-butyldioxy)-3-pentyloxy-2-propanol","gaseous;C12H26O4 : molecular_formula","CCCCCOCC(COOC(C)(C)C)O","C12H26O4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,1'-Bicyclohexyl","gaseous;C12H22 : molecular_formula","C1CCC(CC1)C2CCCCC2","C12H22","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,1'-Diphenyl-1,1'-bicyclooctyl","gaseous;C28H38 : molecular_formula","C1CCCC(CCC1)(C2=CC=CC=C2)C3(CCCCCCC3)C4=CC=CC=C4","C28H38","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,1,1-Ethanetricarbonitrile","gaseous;C5H3N3 : molecular_formula","CC(C#N)(C#N)C#N","C5H3N3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,1,4-Trimethylcycloheptane","gaseous;C10H20 : molecular_formula","CC1CCCC(CC1)(C)C","C10H20","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,1-Dimethoxyethane","gaseous;C4H10O2 : molecular_formula","CC(OC)OC","C4H10O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,1-Dimethoxyethane","gaseous;C4H10O2 : molecular_formula","CC(OC)OC","C4H10O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,10-Decanediol","gaseous;C10H22O2 : molecular_formula","C(CCCCCO)CCCCO","C10H22O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,2,3,4-Tetramethylfulvene","gaseous;C10H14 : molecular_formula","CC1=C(C(=C)C(=C1C)C)C","C10H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,2,3,6-Tetrahydropyridine","gaseous;C5H9N : molecular_formula","C1CNCC=C1","C5H9N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,2,4-Trimethyl-5-isopropylbenzene","gaseous;C12H18 : molecular_formula","CC1=CC(=C(C=C1C)C(C)C)C","C12H18","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,2,6,7-Cyclodecatetraene","gaseous;C10H12 : molecular_formula","C1CC=C=CCCC=C=C1","C10H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,2-Benzenediol","gaseous;C6H6O2 : molecular_formula","C1=CC=C(C(=C1)O)O","C6H6O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,2-Benzenediol, 4-methyl-","gaseous;C7H8O2 : molecular_formula","CC1=CC(=C(C=C1)O)O","C7H8O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,2-Butadiene","gaseous;C4H6 : molecular_formula","CC=C=C","C4H6","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,2-Cyclohexanedione dioxime","gaseous;C6H10N2O2 : molecular_formula","C1CCC(=NO)C(=NO)C1","C6H10N2O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,2-Divinylcyclobutene","gaseous;C8H10 : molecular_formula","C=CC1=C(CC1)C=C","C8H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,2-Hexanediol","gaseous;C6H14O2 : molecular_formula","CCCCC(CO)O","C6H14O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,2-Propanediamine","gaseous;C3H10N2 : molecular_formula","CC(CN)N","C3H10N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,3,5,7-Tetramethyladamantane","gaseous;C14H24 : molecular_formula","CC12CC3(CC(C1)(CC(C2)(C3)C)C)C","C14H24","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,3,5,7-Tetroxane","gaseous;C4H8O4 : molecular_formula","C1OCOCOCO1","C4H8O4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,3,5-Hexatriene, (Z)-","gaseous;C6H8 : molecular_formula","C=CC=CC=C","C6H8","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,3,5-Triazine","gaseous;C3H3N3 : molecular_formula","C1=NC=NC=N1","C3H3N3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,3,5-Tricyanobenzene","gaseous;C9H3N3 : molecular_formula","C1=C(C=C(C=C1C#N)C#N)C#N","C9H3N3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,3,5-Trimethyladamantane","gaseous;C13H22 : molecular_formula","CC12CC3CC(C1)(CC(C3)(C2)C)C","C13H22","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,3,5-Trioxane","gaseous;C3H6O3 : molecular_formula","C1OCOCO1","C3H6O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,3,6-Cyclooctatriene","gaseous;C8H10 : molecular_formula","C1C=CCC=CC=C1","C8H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,3-Benzenedicarboxylic acid dimethyl ester","gaseous;C10H10O4 : molecular_formula","COC(=O)C1=CC(=CC=C1)C(=O)OC","C10H10O4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,3-Butadiene, 2-ethyl-","gaseous;C6H10 : molecular_formula","CCC(=C)C=C","C6H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,3-Butadiyne","gaseous;C4H2 : molecular_formula","C#CC#C","C4H2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,3-Butanedione, 1-phenyl-","gaseous;C10H10O2 : molecular_formula","CC(=O)CC(=O)C1=CC=CC=C1","C10H10O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,3-Cyclohexanedione, 4,4-dimethyl-","gaseous;C8H12O2 : molecular_formula","CC1(CCC(=O)CC1=O)C","C8H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,3-Cyclopentadiene, 5-(1-methylethylidene)-","gaseous;C8H10 : molecular_formula","CC(=C1C=CC=C1)C","C8H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,3-Diazine","gaseous;C4H4N2 : molecular_formula","C1=CN=CN=C1","C4H4N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,3-Dioxane, 2-methyl-","gaseous;C5H10O2 : molecular_formula","CC1OCCCO1","C5H10O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,3-Dioxolane","gaseous;C3H6O2 : molecular_formula","C1COCO1","C3H6O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,3-Dioxolane, 2-methyl-2-phenyl-","gaseous;C10H12O2 : molecular_formula","CC1(OCCO1)C2=CC=CC=C2","C10H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,3-Hexadiene, (Z)-","gaseous;C6H10 : molecular_formula","CCC=CC=C","C6H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,3-Pentadiene, (E)-","gaseous;C5H8 : molecular_formula","CC=CC=C","C5H8","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,3-Propanedione, 1,3-diphenyl-","gaseous;C15H12O2 : molecular_formula","C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=CC=C2","C15H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,4-Butanediol","gaseous;C4H10O2 : molecular_formula","C(CCO)CO","C4H10O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,4-Cyclohexadiene,3,6-bis(methylene)-","gaseous;C8H8 : molecular_formula","C=C1C=CC(=C)C=C1","C8H8","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,4-Dicyclopropylbuta-1,3-diyne","gaseous;C10H10 : molecular_formula","C1CC1C#CC#CC2CC2","C10H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,4-Hexadiene, (Z)-","gaseous;C6H10 : molecular_formula","CC=CCC=C","C6H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,4-Naphthalenedione","gaseous;C10H6O2 : molecular_formula","C1=CC=C2C(=O)C=CC(=O)C2=C1","C10H6O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,5-Cyclooctadiene","gaseous;C8H12 : molecular_formula","C1CC=CCCC=C1","C8H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,5-Cyclooctadiene","gaseous;C8H12 : molecular_formula","C1CC=CCCC=C1","C8H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,5-Pentanediol","gaseous;C5H12O2 : molecular_formula","C(CCO)CCO","C5H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,8-Cyclotetradecadiyne","gaseous;C14H20 : molecular_formula","C1CCC#CCCCCCC#CCC1","C14H20","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1,8-Octanediol","gaseous;C8H18O2 : molecular_formula","C(CCCCO)CCCO","C8H18O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Adamantanol","gaseous;C10H16O : molecular_formula","C1C2CC3CC1CC(C2)(C3)O","C10H16O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Adamantyl methyl ketone","gaseous;C12H18O : molecular_formula","CC(=O)C12CC3CC(C1)CC(C3)C2","C12H18O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Butanamine, N-(2-methylpropyl)-","gaseous;C8H19N : molecular_formula","CCCCNCC(C)C","C8H19N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Butanol, 2-methyl-","gaseous;C5H12O : molecular_formula","CCC(C)CO","C5H12O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Butanol, 3-methyl-","gaseous;C5H12O : molecular_formula","CC(C)CCO","C5H12O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Buten-3-yne, 2-methyl-","gaseous;C5H6 : molecular_formula","CC(=C)C#C","C5H6","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Butene, 3-methyl-","gaseous;C5H10 : molecular_formula","CC(C)C=C","C5H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Butyne","gaseous;C4H6 : molecular_formula","CCC#C","C4H6","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Cyclopropylpenta-1,3-diyne","gaseous;C8H8 : molecular_formula","CC#CC#CC1CC1","C8H8","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Dodecanol","gaseous;C12H26O : molecular_formula","CCCCCCCCCCCCO","C12H26O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Dodecene","gaseous;C12H24 : molecular_formula","CCCCCCCCCCC=C","C12H24","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Heptanol","gaseous;C7H16O : molecular_formula","CCCCCCCO","C7H16O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Hexadecanol","gaseous;C16H34O : molecular_formula","CCCCCCCCCCCCCCCCO","C16H34O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Hexadecene","gaseous;C16H32 : molecular_formula","CCCCCCCCCCCCCCC=C","C16H32","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Hexyne","gaseous;C6H10 : molecular_formula","CCCCC#C","C6H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinol","gaseous;C9H19NO2 : molecular_formula","CC1(CC(CC(N1[O])(C)C)O)C","C9H19NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Methyl-1-phenylhydrazine","gaseous;C7H10N2 : molecular_formula","CN(C1=CC=CC=C1)N","C7H10N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Methylcyclopropene","gaseous;C4H6 : molecular_formula","CC1=CC1","C4H6","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Methyldiadamantane","gaseous;C15H22 : molecular_formula","CC12CC3CC4C1CC5CC4C(C3)C2C5","C15H22","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Naphthalenol","gaseous;C10H8O : molecular_formula","C1=CC=C2C(=C1)C=CC=C2O","C10H8O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Naphthalenol, 4-nitroso","gaseous;C10H7NO2 : molecular_formula","C1=CC=C2C(=C1)C(=CC=C2O)N=O","C10H7NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Norbornylisocyanide","gaseous;C8H11N : molecular_formula","[C-]#[N+]C12CCC(C1)CC2","C8H11N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Octanamine, n-octyl-","gaseous;C16H35N : molecular_formula","CCCCCCCCNCCCCCCCC","C16H35N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Octene","gaseous;C8H16 : molecular_formula","CCCCCCC=C","C8H16","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Pentene","gaseous;C5H10 : molecular_formula","CCCC=C","C5H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Phenylethenol","gaseous;C8H8O : molecular_formula","C=C(C1=CC=CC=C1)O","C8H8O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Piperidineacetonitrile, &#945;-phenyl-","gaseous;C13H16N2 : molecular_formula","C1CCN(CC1)C(C#N)C2=CC=CC=C2","C13H16N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Propanamine, 2-methyl-","gaseous;C4H11N : molecular_formula","CC(C)CN","C4H11N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Propanamine, N,N-dipropyl-","gaseous;C9H21N : molecular_formula","CCCN(CCC)CCC","C9H21N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Propanol, 2-methyl-","gaseous;C4H10O : molecular_formula","CC(C)CO","C4H10O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Propene, 2-methyl-","gaseous;C4H8 : molecular_formula","CC(=C)C","C4H8","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1-Tert-butoxy-3-propoxy-2-propanol","gaseous;C10H22O3 : molecular_formula","CCCOCC(COC(C)(C)C)O","C10H22O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["11-Azabicyclo[4.4.1]undeca-1,3,5,7,9-pentaene","gaseous;C10H9N : molecular_formula","C1=CC=C2C=CC=CC(=C1)N2","C10H9N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["15-Crown-5","gaseous;C10H20O5 : molecular_formula","C1COCCOCCOCCOCCO1","C10H20O5","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1a,7b-Dihydrocyclopropa[a]naphthalene","gaseous;C11H10 : molecular_formula","C1C2C1C3=CC=CC=C3C=C2","C11H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1H-Benzotriazole","gaseous;C6H5N3 : molecular_formula","C1=CC2=NNN=C2C=C1","C6H5N3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1H-Imidazole, 2-ethyl-","gaseous;C5H8N2 : molecular_formula","CCC1=NC=CN1","C5H8N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1H-Indazole","gaseous;C7H6N2 : molecular_formula","C1=CC=C2C(=C1)C=NN2","C7H6N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1H-Indene, 2,3-dihydro-4,6-dimethyl-","gaseous;C11H14 : molecular_formula","CC1=CC(=C2CCCC2=C1)C","C11H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1H-Indene, octahydro-, trans-","gaseous;C9H16 : molecular_formula","C1CCC2CCCC2C1","C9H16","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1H-Pyrazole","gaseous;C3H4N2 : molecular_formula","C1=CNN=C1","C3H4N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1H-Tetrazole","gaseous;CH2N4 : molecular_formula","C1=NNN=N1","CH2N4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1H-Tetrazole, 1,5-dimethyl-","gaseous;C3H6N4 : molecular_formula","CC1=NN=NN1C","C3H6N4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1H-Tetrazole, 1-phenyl-","gaseous;C7H6N4 : molecular_formula","C1=CC=C(C=C1)N2C=NN=N2","C7H6N4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["1H-Tetrazole, 5-methyl-","gaseous;C2H4N4 : molecular_formula","CC1=NNN=N1","C2H4N4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-(Diacetoxymethyl)furan","gaseous;C9H10O5 : molecular_formula","CC(=O)OC(C1=CC=CO1)OC(=O)C","C9H10O5","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-(Diethylamino)-pentanenitrile","gaseous;C9H18N2 : molecular_formula","CCCC(C#N)N(CC)CC","C9H18N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2(1H)-Quinolinone","gaseous;C9H7NO : molecular_formula","C1=CC=C2C(=C1)C=CC(=O)N2","C9H7NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2,2'-Bipyridine","gaseous;C10H8N2 : molecular_formula","C1=CC=NC(=C1)C2=CC=CC=N2","C10H8N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2,2,2-Trinitro-1-phenylethane","gaseous;C8H7N3O6 : molecular_formula","C1=CC=C(C=C1)CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]","C8H7N3O6","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2,2,4-Trimethyl-3-pentanone","gaseous;C8H16O : molecular_formula","CC(C)C(=O)C(C)(C)C","C8H16O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2,2-Dimethyladamantane","gaseous;C12H20 : molecular_formula","CC1(C2CC3CC(C2)CC1C3)C","C12H20","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2,2-Dimethylheptane-3,5-dione","gaseous;C9H16O2 : molecular_formula","CCC(=O)CC(=O)C(C)(C)C","C9H16O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2,3,4,5-Tetramethylbenzoic acid","gaseous;C11H14O2 : molecular_formula","CC1=CC(=C(C(=C1C)C)C)C(=O)O","C11H14O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2,3,5-Trimethylbenzoic acid","gaseous;C10H12O2 : molecular_formula","CC1=CC(=C(C(=C1)C(=O)O)C)C","C10H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2,3-Butanediol, 2,3-dimethyl-, monoformate","gaseous;C7H14O3 : molecular_formula","CC(C)(C(C)(C)OC=O)O","C7H14O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2,3-Butanedione","gaseous;C4H6O2 : molecular_formula","CC(=O)C(=O)C","C4H6O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2,3-Diazabicyclo[2.2.1]-hept-2-ene","gaseous;C5H8N2 : molecular_formula","C1CC2CC1N=N2","C5H8N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2,3-Diazabicyclo[2.2.1]-hept-2-ene","gaseous;C5H8N2 : molecular_formula","C1CC2CC1N=N2","C5H8N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2,3-Pentadiene","gaseous;C5H8 : molecular_formula","CC=C=CC","C5H8","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2(3H)-Furanone, dihydro-5-methyl-","gaseous;C5H8O2 : molecular_formula","CC1CCC(=O)O1","C5H8O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl-","gaseous;C6H8N2O2 : molecular_formula","CN1C=CC(=O)N(C1=O)C","C6H8N2O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2,4,6-Trimethoxybenzonitrile","gaseous;C10H11NO3 : molecular_formula","COC1=CC(=C(C(=C1)OC)C#N)OC","C10H11NO3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2,4,6-Trimethylphenyl isocyanide","gaseous;C10H11N : molecular_formula","CC1=CC(=C(C(=C1)C)[N+]#[C-])C","C10H11N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2,4-Bipyridyl","gaseous;C10H8N2 : molecular_formula","C1=CC=NC(=C1)C2=CC=NC=C2","C10H8N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2,4-Hexadiene, (E,Z)-","gaseous;C6H10 : molecular_formula","CC=CC=CC","C6H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2,4-Hexadiene, (E,Z)-","gaseous;C6H10 : molecular_formula","CC=CC=CC","C6H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2,4-Hexadiyne","gaseous;C6H6 : molecular_formula","CC#CC#CC","C6H6","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2,4-Pentanedione, 3-butyl-","gaseous;C9H16O2 : molecular_formula","CCCCC(C(=O)C)C(=O)C","C9H16O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2,4-Pentanedione, 3-ethyl-","gaseous;C7H12O2 : molecular_formula","CCC(C(=O)C)C(=O)C","C7H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2,5-Cyclohexadienone","gaseous;C6H6O : molecular_formula","C1C=CC(=O)C=C1","C6H6O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2,5-Furandione, dihydro-","gaseous;C4H4O3 : molecular_formula","C1CC(=O)OC1=O","C4H4O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2,5-Norbornadiene","gaseous;C7H8 : molecular_formula","C1C2C=CC1C=C2","C7H8","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2,6,6-Trimethyl-2-cyclohexen-1-one","gaseous;C9H14O : molecular_formula","CC1=CCCC(C1=O)(C)C","C9H14O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2,6-Diphenyl-1,6-heptadiene","gaseous;C19H20 : molecular_formula","C=C(CCCC(=C)C1=CC=CC=C1)C2=CC=CC=C2","C19H20","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Butanamine, N-(1-methylpropyl)-","gaseous;C8H19N : molecular_formula","CCC(C)NC(C)CC","C8H19N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Butanol, 2-methyl-","gaseous;C5H12O : molecular_formula","CCC(C)(C)O","C5H12O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Butanone, 3,3-dimethyl-","gaseous;C6H12O : molecular_formula","CC(=O)C(C)(C)C","C6H12O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Butenal","gaseous;C4H6O : molecular_formula","CC=CC=O","C4H6O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Butene, 2,3-dimethyl-","gaseous;C6H12 : molecular_formula","CC(=C(C)C)C","C6H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Butene, 2,3-dimethyl-","gaseous;C6H12 : molecular_formula","CC(=C(C)C)C","C6H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Butenoic acid, ethyl ester, (E)-","gaseous;C6H10O2 : molecular_formula","CCOC(=O)C=CC","C6H10O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Butyl radical","gaseous;C4H10 : molecular_formula","CC[CH]C","C4H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Cyclohexene-1-carbonitrile","gaseous;C7H9N : molecular_formula","C1CC=CC(C1)C#N","C7H9N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Cyclopropen-1-one, 2,3-diphenyl-","gaseous;C15H10O : molecular_formula","C1=CC=C(C=C1)C2=C(C2=O)C3=CC=CC=C3","C15H10O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Dodecanone","gaseous;C12H24O : molecular_formula","CCCCCCCCCCC(=O)C","C12H24O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Ethylpropenoic acid","gaseous;C5H8O2 : molecular_formula","CCC(=C)C(=O)O","C5H8O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Furanmethanol","gaseous;C5H6O2 : molecular_formula","C1=COC(=C1)CO","C5H6O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Heptanol","gaseous;C7H16O : molecular_formula","CCCCCC(C)O","C7H16O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Hexanol","gaseous;C6H14O : molecular_formula","CCCCC(C)O","C6H14O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Hexyne","gaseous;C6H10 : molecular_formula","CCCC#CC","C6H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Isopropyl-6-methylphenol","gaseous;C10H14O : molecular_formula","CC1=C(C(=CC=C1)C(C)C)O","C10H14O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Methyl-1,2-propanediamine","gaseous;C4H12N2 : molecular_formula","CC(C)(CN)N","C4H12N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Methyl-4-hydroxypyridine","gaseous;C6H7NO : molecular_formula","CC1=CC(=O)C=CN1","C6H7NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Methyl-6-t-butylaniline","gaseous;C11H17N : molecular_formula","CC1=C(C(=CC=C1)C(C)(C)C)N","C11H17N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Methylene-bicyclo[2.2.2]-octane","gaseous;C9H14 : molecular_formula","C=C1CC2CCC1CC2","C9H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Naphthalenecarboxylic acid","gaseous;C11H8O2 : molecular_formula","C1=CC=C2C=C(C=CC2=C1)C(=O)O","C11H8O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Nitroadamantane","gaseous;C10H15NO2 : molecular_formula","C1C2CC3CC1CC(C2)C3[N+](=O)[O-]","C10H15NO2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Nitrofuran","gaseous;C4H3NO3 : molecular_formula","C1=COC(=C1)[N+](=O)[O-]","C4H3NO3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Octanone","gaseous;C8H16O : molecular_formula","CCCCCCC(=O)C","C8H16O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Oxepanone","gaseous;C6H10O2 : molecular_formula","C1CCC(=O)OCC1","C6H10O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Oxonanone","gaseous;C8H14O2 : molecular_formula","C1CCCC(=O)OCCC1","C8H14O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Pentanol, 4-methyl-","gaseous;C6H14O : molecular_formula","CC(C)CC(C)O","C6H14O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Pentene, (E)-","gaseous;C5H10 : molecular_formula","CCC=CC","C5H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Pentene, 3-methyl-, (Z)-","gaseous;C6H12 : molecular_formula","CCC(=CC)C","C6H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Pentenoic acid propyl ester","gaseous;C8H14O2 : molecular_formula","CCCOC(=O)C=CCC","C8H14O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Pentyne","gaseous;C5H8 : molecular_formula","CCC#CC","C5H8","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Propanamine, N-(1-methylethyl)-","gaseous;C6H15N : molecular_formula","CC(C)NC(C)C","C6H15N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Propen-1-ol","gaseous;C3H6O : molecular_formula","C=CCO","C3H6O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Propenal, 3-(2-furanyl)-","gaseous;C7H6O2 : molecular_formula","C1=COC(=C1)C=CC=O","C7H6O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Propenoic acid, 2-methyl-, methyl ester","gaseous;C5H8O2 : molecular_formula","CC(=C)C(=O)OC","C5H8O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Propenoic acid, methyl ester","gaseous;C4H6O2 : molecular_formula","COC(=O)C=C","C4H6O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Pyridinecarbonitrile","gaseous;C6H4N2 : molecular_formula","C1=CC=NC(=C1)C#N","C6H4N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2-Tert-butylbenzoic acid","gaseous;C11H14O2 : molecular_formula","CC(C)(C)C1=CC=CC=C1C(=O)O","C11H14O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2H-1-Benzopyran, 3,4-dihydro-","gaseous;C9H10O : molecular_formula","C1CC2=CC=CC=C2OC1","C9H10O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2H-Inden-2-one, octahydro-, trans-","gaseous;C9H14O : molecular_formula","C1CCC2CC(=O)CC2C1","C9H14O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2H-Pyran, tetrahydro-","gaseous;C5H10O : molecular_formula","C1CCOCC1","C5H10O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2H-Pyran-2,6(3H)-dione, dihydro-","gaseous;C5H6O3 : molecular_formula","C1CC(=O)OC(=O)C1","C5H6O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["2H-Tetrazole, 2,5-dimethyl-","gaseous;C3H6N4 : molecular_formula","CC1=NN(N=N1)C","C3H6N4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3-(cis-Ethylidene)-1-cyclopentene","gaseous;C7H10 : molecular_formula","CC=C1CCC=C1","C7H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3,3,5,5-Tetramethyl-1-pyrazoline","gaseous;C7H14N2 : molecular_formula","CC1(CC(N=N1)(C)C)C","C7H14N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3,3-Dimethylbicylo[3.2.0]hepta-1,4-diene","gaseous;C9H12 : molecular_formula","CC1(C=C2CCC2=C1)C","C9H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3,4-Diethoxy-3-cyclobutene-1,2-dione","gaseous;C8H10O4 : molecular_formula","CCOC1=C(C(=O)C1=O)OCC","C8H10O4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3,5,7,9,11-Pentaoxa-tridecane","gaseous;C8H18O5 : molecular_formula","CCOCOCOCOCOCC","C8H18O5","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3,5-Diisopropylphenol","gaseous;C12H18O : molecular_formula","CC(C)C1=CC(=CC(=C1)O)C(C)C","C12H18O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3,5-Heptanedione, 2,2,6,6-tetramethyl-","gaseous;C11H20O2 : molecular_formula","CC(C)(C)C(=O)CC(=O)C(C)(C)C","C11H20O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3,9-Dimethylbenz[a]anthracene","gaseous;C20H16 : molecular_formula","CC1=CC2=C(C=C1)C3=CC4=C(C=C(C=C4)C)C=C3C=C2","C20H16","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3-Butenenitrile","gaseous;C4H5N : molecular_formula","C=CCC#N","C4H5N","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3-Cyclobutene-1,2-dione, 3,4-dihydroxy-","gaseous;C4H2O4 : molecular_formula","C1(=C(C(=O)C1=O)O)O","C4H2O4","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3-Ethylidene-1,4-pentadiene","gaseous;C7H10 : molecular_formula","CC=C(C=C)C=C","C7H10","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3-Ethylphenol","gaseous;C8H10O : molecular_formula","CCC1=CC(=CC=C1)O","C8H10O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3-Hexanol","gaseous;C6H14O : molecular_formula","CCCC(CC)O","C6H14O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3-Hexene, (E)-","gaseous;C6H12 : molecular_formula","CCC=CCC","C6H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3-Hexene, 2,2-dimethyl-, (E)-","gaseous;C8H16 : molecular_formula","CCC=CC(C)(C)C","C8H16","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3-Isopropyl-2-methylphenol","gaseous;C10H14O : molecular_formula","CC1=C(C=CC=C1O)C(C)C","C10H14O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3-Isoxazolamine, 5-methyl-","gaseous;C4H6N2O : molecular_formula","CC1=CC(=NO1)N","C4H6N2O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3-Methyl-4-isopropylphenol","gaseous;C10H14O : molecular_formula","CC1=C(C=CC(=C1)O)C(C)C","C10H14O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3-Methylisoxazole","gaseous;C4H5NO : molecular_formula","CC1=NOC=C1","C4H5NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3-Nonyne","gaseous;C9H16 : molecular_formula","CCCCCC#CCC","C9H16","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3-Octyne","gaseous;C8H14 : molecular_formula","CCCCC#CCC","C8H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3-Pentanone","gaseous;C5H10O : molecular_formula","CCC(=O)CC","C5H10O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3-Pentanone, 2,2,4,4-tetramethyl-","gaseous;C9H18O : molecular_formula","CC(C)(C)C(=O)C(C)(C)C","C9H18O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3-Penten-1-yne, (Z)-","gaseous;C5H6 : molecular_formula","CC=CC#C","C5H6","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3-Penten-2-one, 4-methyl-","gaseous;C6H10O : molecular_formula","CC(=CC(=O)C)C","C6H10O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3-Penten-2-one, 4-methyl-","gaseous;C6H10O : molecular_formula","CC(=CC(=O)C)C","C6H10O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3-Pentynoic acid ethyl ester","gaseous;C7H10O2 : molecular_formula","CCOC(=O)CC#CC","C7H10O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3-Pyridinecarbonitrile","gaseous;C6H4N2 : molecular_formula","C1=CC(=CN=C1)C#N","C6H4N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["3-Pyridinol, 6-methyl-","gaseous;C6H7NO : molecular_formula","CC1=NC=C(C=C1)O","C6H7NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["4,4'-Dimethylbiphenyl","gaseous;C14H14 : molecular_formula","CC1=CC=C(C=C1)C2=CC=C(C=C2)C","C14H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["4,4-Dimethyl-1,2,5,6-heptatriene","gaseous;C9H12 : molecular_formula","CC(C)(C=C=C)C=C=C","C9H12","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["4,5-Dihydro-3-nitro-isoxazole","gaseous;C3H4N2O3 : molecular_formula","C1CON=C1[N+](=O)[O-]","C3H4N2O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["4-Decyne","gaseous;C10H18 : molecular_formula","CCCCCC#CCCC","C10H18","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["4-Heptanol","gaseous;C7H16O : molecular_formula","CCCC(CCC)O","C7H16O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["4-Heptanone, 2,6-dimethyl-","gaseous;C9H18O : molecular_formula","CC(C)CC(=O)CC(C)C","C9H18O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["4-Isopropyl-2-methylphenol","gaseous;C10H14O : molecular_formula","CC1=C(C=CC(=C1)C(C)C)O","C10H14O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["4-Methyl-2-hydroxyquinoline","gaseous;C10H9NO : molecular_formula","CC1=CC(=O)NC2=CC=CC=C12","C10H9NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["4-Nonyne","gaseous;C9H16 : molecular_formula","CCCCC#CCCC","C9H16","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["4-Pentenoic acid butyl ester","gaseous;C9H16O2 : molecular_formula","CCCCOC(=O)CCC=C","C9H16O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["4-Pentenoic acid ethyl ester","gaseous;C7H12O2 : molecular_formula","CCOC(=O)CCC=C","C7H12O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["4-Pentenoic acid propyl ester","gaseous;C8H14O2 : molecular_formula","CCCOC(=O)CCC=C","C8H14O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["4-Pyridinamine","gaseous;C5H6N2 : molecular_formula","C1=CN=CC=C1N","C5H6N2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["4-Quinolinol, 2-methyl-","gaseous;C10H9NO : molecular_formula","CC1=CC(=O)C2=CC=CC=C2N1","C10H9NO","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["4H-1-Benzopyran-4-one","gaseous;C9H6O2 : molecular_formula","C1=CC=C2C(=C1)C(=O)C=CO2","C9H6O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["5,6,11,12-Tetraphenylnaphthacene","gaseous;C42H28 : molecular_formula","C1=CC=C(C=C1)C2=C3C=CC=CC3=C(C4=C(C5=CC=CC=C5C(=C24)C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8","C42H28","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["5-Aminovaleric acid","gaseous;C5H11NO2 : molecular_formula","C(CCN)CC(=O)O","C5H11NO2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["5-Methoxybenzofurazan","gaseous;C7H6N2O2 : molecular_formula","COC1=CC2=NON=C2C=C1","C7H6N2O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["5-Methyl-2,4-hexanedione (enol)","gaseous;C7H12O2 : molecular_formula","CC(C)C(=O)CC(=O)C","C7H12O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["5-Nitroaminotetrazole","gaseous;CH2N6O2 : molecular_formula","C1(=NNN=N1)N[N+](=O)[O-]","CH2N6O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["5-Nonanone","gaseous;C9H18O : molecular_formula","CCCCC(=O)CCCC","C9H18O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["6,7-Benzoquinoline","gaseous;C13H9N : molecular_formula","C1=CC=C2C(=C1)C=NC3=CC=CC=C23","C13H9N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["6-Quinolinamine","gaseous;C9H8N2 : molecular_formula","C1=CC2=C(C=CC(=C2)N)N=C1","C9H8N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["7-Methylenebicyclo[2.2.1]-heptane","gaseous;C8H12 : molecular_formula","C=C1C2CCC1CC2","C8H12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["8-Oxatricyclo[3,2,1,0(1,5)]octane","gaseous;C7H12O : molecular_formula","C1CC2CCC(C1)O2","C7H12O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["8-Quinolinol","gaseous;C9H7NO : molecular_formula","C1=CC2=C(C(=C1)O)N=CC=C2","C9H7NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["9,10-Anthracenedione, 1,4-dihydroxy-","gaseous;C14H8O4 : molecular_formula","C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O","C14H8O4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["9,10-Phenanthroquinone","gaseous;C14H8O2 : molecular_formula","C1=CC=C2C(=C1)C3=CC=CC=C3C(=O)C2=O","C14H8O2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["9,9'-Bianthracene","gaseous;C28H18 : molecular_formula","C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C4=C5C=CC=CC5=CC6=CC=CC=C64","C28H18","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["9,l0-Dihydro-9-oxoacridine","gaseous;C13H9NO : molecular_formula","C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3N2","C13H9NO","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["9H-Fluoren-9-one","gaseous;C13H8O : molecular_formula","C1=CC=C2C(=C1)C3=CC=CC=C3C2=O","C13H8O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzene--1-1---1-2-ethenediyl-bis-2-4-6-trinitro-","gaseous;C14H6N6O12 : molecular_formula","C1=C(C=C(C(=C1[N+](=O)[O-])C=CC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]","C14H6N6O12","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzenecarboperoxoic-acid--1-methyl-1-phenylethyl-ester","gaseous;C16H16O3 : molecular_formula","CC(C)(C1=CC=CC=C1)OOC(=O)C2=CC=CC=C2","C16H16O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo-2-2-2-oct-2-ene-5--1-methylethyl----1--945--4--945--5--945---","gaseous;C11H18 : molecular_formula","CC(C)C1CC2CCC1C=C2","C11H18","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo-2-2-2-oct-2-ene--5--1-methylethyl-----1--945--4--945--5--946---","gaseous;C11H18 : molecular_formula","CC(C)C1CC2CCC1C=C2","C11H18","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo-2-2-2-oct-2-ene--5-ethenyl----1--945--4--945--5--945---","gaseous;C10H14 : molecular_formula","C=CC1CC2CCC1C=C2","C10H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo-2-2-2-oct-2-ene--5-ethenyl----1--945--4--945--5--946---","gaseous;C10H14 : molecular_formula","C=CC1CC2CCC1C=C2","C10H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo-2-2-2-oct-2-ene--5-ethyl----1--945--4--945--5--945---","gaseous;C10H16 : molecular_formula","CCC1CC2CCC1C=C2","C10H16","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo-2-2-2-oct-2-ene--5-methyl----1--945--4--945--5--945---","gaseous;C9H14 : molecular_formula","CC1CC2CCC1C=C2","C9H14","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo-2-2-2-oct-2-ene--5-methyl----1--945--4--945--5--946---","gaseous;C9H14 : molecular_formula","CC1CC2CCC1C=C2","C9H14","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo-2-2-2-oct-5-ene-2-carbonitrile---1--945--2--945--4--945---","gaseous;C9H11N : molecular_formula","C1CC2C=CC1CC2C#N","C9H11N","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo-3-1-1-heptan-3-ol--2-6-6-trimethyl----1r--1--945--2--946--3--946--5--945----","gaseous;C10H18O : molecular_formula","CC1C2CC(C2(C)C)CC1O","C10H18O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Bicyclo-3-1-1-heptan-3-ol--2-6-6-trimethyl----1s--1--945--2--946--3--945--5--945----","gaseous;C10H18O : molecular_formula","CC1C2CC(C2(C)C)CC1O","C10H18O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane--1-3-5-trimethyl----1--945--3--945--5--945---cis","gaseous;C9H18 : molecular_formula","CC1CC(CC(C1)C)C","C9H18","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Cyclohexane--1-3-5-trimethyl----1--945--3--945--5--946---trans","gaseous;C9H18 : molecular_formula","CC1CC(CC(C1)C)C","C9H18","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Exo-4-hydroxy-exo-exo-tetracyclo-6-2-1-1-sup-3-6--sup-0-sup-2-7--sup--dodecane","gaseous;C12H18O : molecular_formula","C1CC2CC1C3C2C4CC3CC4O","C12H18O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Exo-hydroxy-endo-endo-tetracyclo-6-2-1-1-sup-3-6--sup-0-sup-2-7--sup--dodecane","gaseous;C12H18O : molecular_formula","C1CC2CC1C3C2C4CC3CC4O","C12H18O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Meso-3-4-di-1-cyclohexen-1-yl-2-2-5-5-tetramethylhexane","gaseous;C22H38 : molecular_formula","CC(C)(C)C(C1=CCCCC1)C(C2=CCCCC2)C(C)(C)C","C22H38","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Propanoic-acid--2-methyl---2-methylpropyl-ester","gaseous;C8H16O2 : molecular_formula","CC(C)COC(=O)C(C)C","C8H16O2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Tricyclo-10-2-2-25-8-octadeca-5-7-12-14-15-17-hexaene","gaseous;C18H20 : molecular_formula","C1CC2=CC=C(CCCC3=CC=C(C1)C=C3)C=C2","C18H20","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Tricyclo-3-2-1-0-sup-2-4--sup--oct-6-ene--1--945--2--946--4--946--5--945---","gaseous;C8H10 : molecular_formula","C1C2C=CC1C3C2C3","C8H10","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["_1-2-4-5-Benzene-tetracarboxylic-acid-tetrapropyl-EsTEr","gaseous;C22H30O8 : molecular_formula","CCCOC(=O)C1=CC(=C(C=C1C(=O)OCCC)C(=O)OCCC)C(=O)OCCC","C22H30O8","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["_1-3-5-Triazine-2-4-6-1H-3H-5H--trione--1-3-5-trimethyl-","gaseous;C6H9N3O3 : molecular_formula","CN1C(=O)N(C(=O)N(C1=O)C)C","C6H9N3O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["_1-Piperidineacetonitrile----945----945--dimethyl-","gaseous;C9H16N2 : molecular_formula","CC(C)(C#N)N1CCCCC1","C9H16N2","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["_2-3-Dimethyl-2-3-bis-4-tert-butylphenyl-butane","gaseous;C8H16N6NiOS2 : molecular_formula","CCOC(C)C(=NNC(=S)N)C=NNC(=S)N.[Ni]","C8H16N6NiOS2","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["_2-5-Dimethyl-2-hydroperoxide-5-tert-butylperoxyhexane","gaseous;C12H26O4 : molecular_formula","CC(C)(C)OOC(C)(C)CCC(C)(C)OO","C12H26O4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["_2-Propenoic-acid--2-methyl---oxiranylmethyl-ester","gaseous;C7H10O3 : molecular_formula","CC(=C)C(=O)OCC1CO1","C7H10O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["_3-Methyl-4-cyclohexene-1-1-2-2-tetracarbonitrile","gaseous;C11H8N4 : molecular_formula","CC1C=CCC(C1(C#N)C#N)(C#N)C#N","C11H8N4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["_3-Oxatricyclo-3-2-1-02-4-octane---1--945--2--946--4--946--5--945---","gaseous;C7H10O : molecular_formula","C1CC2CC1C3C2O3","C7H10O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["_4-5-Dipropyl-4-5-bis--4-tert-butylphenyl-octane","gaseous;C34H54 : molecular_formula","CCCC(CCC)(C1=CC=C(C=C1)C(C)(C)C)C(CCC)(CCC)C2=CC=C(C=C2)C(C)(C)C","C34H54","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["_4-Oxatricyclo-5-1-0-0-3-5---octane--3-8-8-trimethyl----1--945--3--945--5--945--7--945---","gaseous;C10H16O : molecular_formula","CC1(C2C1CC3(C(C2)O3)C)C","C10H16O","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["_5-Nitro-2-acetoxy-2-5-dihydrofurfural-diacetate","gaseous;C11H13NO9 : molecular_formula","CC(=O)OC(C1(C=CC(O1)[N+](=O)[O-])OC(=O)C)OC(=O)C","C11H13NO9","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Benzofurazan--4-nitro---1-oxide","gaseous;C6H3N3O4 : molecular_formula","C1=CC2=[N+](ON=C2C(=C1)[N+](=O)[O-])[O-]","C6H3N3O4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diazene--bis-4-methoxyphenyl----1-oxide","gaseous;C14H14N2O3 : molecular_formula","COC1=CC=C(C=C1)N=[N+](C2=CC=C(C=C2)OC)[O-]","C14H14N2O3","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["_2-Methyl-3-carbomethoxyquinoxaline-1-4-dioxide","gaseous;C11H10N2O4 : molecular_formula","CC1=C([N+](=O)C2=CC=CC=C2N1[O-])C(=O)OC","C11H10N2O4","VASP","5.4.1","Not available","Not available","Not available","LDA","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["c_-1-1--Biphenyl--4-ol--3-5-bis-1-1-dimethylethyl--","gaseous;C20H26O : molecular_formula","CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C2=CC=CC=C2","C20H26O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["Diazene--bis-4-ethoxyphenyl----1-oxide","gaseous;C16H18N2O3 : molecular_formula","CCOC1=CC=C(C=C1)N=[N+](C2=CC=C(C=C2)OCC)[O-]","C16H18N2O3","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["_2-3-Diazabicyclo-2-2-2-octa-2-5-diene-N-oxide","gaseous; : molecular_formula","Not available",null,"VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["_6-7-Diazatricyclo-3-2-2-0-2-4--non-6-ene--oxide","gaseous;C7H10N2O : molecular_formula","C1CC2C3CC3C1N=[N+]2[O-]","C7H10N2O","VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies"]
["dsgdb9nsd_000007","gaseous; ethane:IUPAC; C2H6:molecular_formula","CC","C2H6","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000014","gaseous; ethanol:IUPAC; C2H6O:molecular_formula","CCO","C2H6O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000017","gaseous; oxirane:IUPAC; C2H4O:molecular_formula","C1CO1","C2H4O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000024","gaseous; prop-2-ynenitrile:IUPAC; C3HN:molecular_formula","C#CC#N","C3HN","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000032","gaseous; 2-aminoacetonitrile:IUPAC; C2H4N2:molecular_formula","NCC#N","C2H4N2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000035","gaseous; propanal:IUPAC; C3H6O:molecular_formula","CCC=O","C3H6O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000042","gaseous; ethane-1,2-diol:IUPAC; C2H6O2:molecular_formula","OCCO","C2H6O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000045","gaseous; 1-methylaziridine:IUPAC; C3H7N:molecular_formula","CN1CC1","C3H7N","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000051","gaseous; 1H-imidazole:IUPAC; C3H4N2:molecular_formula","N1C=CN=C1","C3H4N2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000060","gaseous; 2-oxopropanal:IUPAC; C3H4O2:molecular_formula","CC(=O)C=O","C3H4O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000063","gaseous; 3-methylbut-1-yne:IUPAC; C5H8:molecular_formula","CC(C)C#C","C5H8","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000069","gaseous; 2-hydroxypropanal:IUPAC; C3H6O2:molecular_formula","CC(O)C=O","C3H6O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000078","gaseous; methyl carbamate:IUPAC; C2H5NO2:molecular_formula","COC(N)=O","C2H5NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000081","gaseous; 2-methylpropan-1-ol:IUPAC; C4H10O:molecular_formula","CC(C)CO","C4H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000088","gaseous; 1-methylcyclopropan-1-ol:IUPAC; C4H8O:molecular_formula","CC1(O)CC1","C4H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000090","gaseous; cyclobutanone:IUPAC; C4H6O:molecular_formula","O=C1CCC1","C4H6O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000097","gaseous; 3-methyloxetane:IUPAC; C4H8O:molecular_formula","CC1COC1","C4H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000106","gaseous; 2-oxabicyclo[1.1.1]pentane:IUPAC; C4H6O:molecular_formula","C1C2CC1O2","C4H6O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000108","gaseous; but-3-ynenitrile:IUPAC; C4H3N:molecular_formula","C#CCC#N","C4H3N","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000115","gaseous; penta-1,3-diyne:IUPAC; C5H4:molecular_formula","CC#CC#C","C5H4","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000124","gaseous; 3-methoxyprop-1-yne:IUPAC; C4H6O:molecular_formula","COCC#C","C4H6O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000125","gaseous; 2-methoxyacetonitrile:IUPAC; C3H5NO:molecular_formula","COCC#N","C3H5NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000133","gaseous; pentane:IUPAC; C5H12:molecular_formula","CCCCC","C5H12","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000136","gaseous; ethoxyethane:IUPAC; C4H10O:molecular_formula","CCOCC","C4H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000144","gaseous; oxirane-2-carbonitrile:IUPAC; C3H3NO:molecular_formula","N#CC1CO1","C3H3NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000151","gaseous; 1-ethylaziridine:IUPAC; C4H9N:molecular_formula","CCN1CC1","C4H9N","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000154","gaseous; aziridin-2-ylmethanol:IUPAC; C3H7NO:molecular_formula","OCC1CN1","C3H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000161","gaseous; 1,3-dioxolane:IUPAC; C3H6O2:molecular_formula","C1COCO1","C3H6O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000168","gaseous; 1H-1,2,4-triazole:IUPAC; C2H3N3:molecular_formula","N1C=NN=C1","C2H3N3","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000170","gaseous; 1,2-oxazole:IUPAC; C3H3NO:molecular_formula","O1C=CC=N1","C3H3NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000179","gaseous; 2-hydroxyiminopropan-1-ol:IUPAC; C3H7NO2:molecular_formula","CC(CO)=NO","C3H7NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000186","gaseous; 1,3-dioxol-2-imine:IUPAC; C3H3NO2:molecular_formula","N=C1OC=CO1","C3H3NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000188","gaseous; 3H-1,3-oxazol-2-one:IUPAC; C3H3NO2:molecular_formula","O=C1NC=CO1","C3H3NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000197","gaseous; 1,3-oxazol-2-amine:IUPAC; C3H4N2O:molecular_formula","NC1=NC=CO1","C3H4N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000199","gaseous; 1H-imidazol-5-ol:IUPAC; C3H4N2O:molecular_formula","OC1=CN=CN1","C3H4N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000206","gaseous; 1H-imidazol-5-amine:IUPAC; C3H5N3:molecular_formula","NC1=CNC=N1","C3H5N3","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000216","gaseous; pyrazine:IUPAC; C4H4N2:molecular_formula","C1=CN=CC=N1","C4H4N2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000217","gaseous; pyrimidine:IUPAC; C4H4N2:molecular_formula","C1=CN=CN=C1","C4H4N2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000225","gaseous; 2-hydroxy-2-methylpropanal:IUPAC; C4H8O2:molecular_formula","CC(C)(O)C=O","C4H8O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000228","gaseous; 2,2-dimethylbutane:IUPAC; C6H14:molecular_formula","CCC(C)(C)C","C6H14","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000235","gaseous; pent-4-yn-2-one:IUPAC; C5H6O:molecular_formula","CC(=O)CC#C","C5H6O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000243","gaseous; N-formylacetamide:IUPAC; C3H5NO2:molecular_formula","CC(=O)NC=O","C3H5NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000246","gaseous; 3-oxopropanamide:IUPAC; C3H5NO2:molecular_formula","NC(=O)CC=O","C3H5NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000253","gaseous; 3-hydroxybutanenitrile:IUPAC; C4H7NO:molecular_formula","CC(O)CC#N","C4H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000262","gaseous; butanamide:IUPAC; C4H9NO:molecular_formula","CCCC(N)=O","C4H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000263","gaseous; N-ethylacetamide:IUPAC; C4H9NO:molecular_formula","CCNC(C)=O","C4H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000271","gaseous; 3-azaniumylpropanoate:IUPAC; C3H7NO2:molecular_formula","[NH3+]CCC([O-])=O","C3H7NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000274","gaseous; 2-methylpentane:IUPAC; C6H14:molecular_formula","CCCC(C)C","C6H14","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000281","gaseous; 2-oxopropanamide:IUPAC; C3H5NO2:molecular_formula","CC(=O)C(N)=O","C3H5NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000289","gaseous; N,N-dimethylacetamide:IUPAC; C4H9NO:molecular_formula","CN(C)C(C)=O","C4H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000296","gaseous; 3,3-dimethyloxetane:IUPAC; C5H10O:molecular_formula","CC1(C)COC1","C5H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000299","gaseous; 2,2-dimethylcyclopropan-1-ol:IUPAC; C5H10O:molecular_formula","CC1(C)CC1O","C5H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000305","gaseous; 4-methyloxetan-2-imine:IUPAC; C4H7NO:molecular_formula","CC1CC(=N)O1","C4H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000308","gaseous; 4-methyloxetan-2-one:IUPAC; C4H6O2:molecular_formula","CC1CC(=O)O1","C4H6O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000317","gaseous; Not available:IUPAC; Not available:molecular_formula","CC12CC(C1)O2","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000323","gaseous; carbonyl dicyanide:IUPAC; C3N2O:molecular_formula","O=C(C#N)C#N","C3N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000326","gaseous; 2-oxopropanedial:IUPAC; C3H2O3:molecular_formula","O=CC(=O)C=O","C3H2O3","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000335","gaseous; 2-methylbut-3-ynal:IUPAC; C5H6O:molecular_formula","CC(C=O)C#C","C5H6O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000337","gaseous; 2-hydroxybut-3-ynal:IUPAC; C4H4O2:molecular_formula","OC(C=O)C#C","C4H4O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000344","gaseous; N'-methyl-2-oxoethanimidamide:IUPAC; C3H6N2O:molecular_formula","CN=C(N)C=O","C3H6N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000353","gaseous; 2-oxobutanal:IUPAC; C4H6O2:molecular_formula","CCC(=O)C=O","C4H6O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000354","gaseous; N'-methyl-2-oxoethanimidamide:IUPAC; C3H6N2O:molecular_formula","CNC(=N)C=O","C3H6N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000361","gaseous; methyl propanoate:IUPAC; C4H8O2:molecular_formula","CCC(=O)OC","C4H8O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000369","gaseous; 2-methylbut-3-yn-1-ol:IUPAC; C5H8O:molecular_formula","CC(CO)C#C","C5H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000372","gaseous; 2-methylbutanenitrile:IUPAC; C5H9N:molecular_formula","CCC(C)C#N","C5H9N","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000379","gaseous; 2-amino-3-hydroxypropanenitrile:IUPAC; C3H6N2O:molecular_formula","NC(CO)C#N","C3H6N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000387","gaseous; N-ethyl-N-methylformamide:IUPAC; C4H9NO:molecular_formula","CCN(C)C=O","C4H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000390","gaseous; 2-methylpropane-1,3-diol:IUPAC; C4H10O2:molecular_formula","CC(CO)CO","C4H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000399","gaseous; 1-methylcyclopropane-1-carbonitrile:IUPAC; C5H7N:molecular_formula","CC1(CC1)C#N","C5H7N","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000404","gaseous; 1-aminocyclopropane-1-carbonitrile:IUPAC; C4H6N2:molecular_formula","NC1(CC1)C#N","C4H6N2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000408","gaseous; Not available:IUPAC; Not available:molecular_formula","CC1(CN1)C=O","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000415","gaseous; 2-ethyl-2-methyloxirane:IUPAC; C5H10O:molecular_formula","CCC1(C)CO1","C5H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000417","gaseous; 1-methoxy-1-methylcyclopropane:IUPAC; C5H10O:molecular_formula","COC1(C)CC1","C5H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000426","gaseous; Not available:IUPAC; Not available:molecular_formula","NC1COC1=N","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000433","gaseous; 2-methylcyclobutan-1-ol:IUPAC; C5H10O:molecular_formula","CC1CCC1O","C5H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000436","gaseous; cyclobutane-1,2-diol:IUPAC; C4H8O2:molecular_formula","OC1CCC1O","C4H8O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000441","gaseous; 4H-1,3-oxazol-5-one:IUPAC; C3H3NO2:molecular_formula","O=C1CN=CO1","C3H3NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000445","gaseous; oxolan-2-imine:IUPAC; C4H7NO:molecular_formula","N=C1CCCO1","C4H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000454","gaseous; 1,3-oxazolidin-2-one:IUPAC; C3H5NO2:molecular_formula","O=C1NCCO1","C3H5NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000460","gaseous; 5-methyl-4,5-dihydro-1,3-oxazole:IUPAC; C4H7NO:molecular_formula","CC1CN=CO1","C4H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000463","gaseous; 4-methyl-4,5-dihydro-1,3-oxazole:IUPAC; C4H7NO:molecular_formula","CC1COC=N1","C4H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000472","gaseous; oxolan-3-ol:IUPAC; C4H8O2:molecular_formula","OC1CCOC1","C4H8O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000478","gaseous; 1-methylbicyclo[2.1.0]pentane:IUPAC; C6H10:molecular_formula","CC12CC1CC2","C6H10","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000481","gaseous; 1-methyl-5-oxabicyclo[2.1.0]pentane:IUPAC; C5H8O:molecular_formula","CC12CCC1O2","C5H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000488","gaseous; pent-4-ynenitrile:IUPAC; C5H5N:molecular_formula","C#CCCC#N","C5H5N","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000491","gaseous; 4-oxobut-2-ynenitrile:IUPAC; C4HNO:molecular_formula","O=CC#CC#N","C4HNO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000497","gaseous; N-prop-2-ynylformamide:IUPAC; C4H5NO:molecular_formula","O=CNCC#C","C4H5NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000506","gaseous; hexa-1,4-diyne:IUPAC; C6H6:molecular_formula","CC#CCC#C","C6H6","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000509","gaseous; N-(methyliminomethyl)formamide:IUPAC; C3H6N2O:molecular_formula","CN=CNC=O","C3H6N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000515","gaseous; pent-2-ynal:IUPAC; C5H6O:molecular_formula","CCC#CC=O","C5H6O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000524","gaseous; ethyl N-methylmethanimidate:IUPAC; C4H9NO:molecular_formula","CCOC=NC","C4H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000527","gaseous; 2-(ethylamino)acetonitrile:IUPAC; C4H8N2:molecular_formula","CCNCC#N","C4H8N2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000534","gaseous; pentanal:IUPAC; C5H10O:molecular_formula","CCCCC=O","C5H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000540","gaseous; N-(2-hydroxyethyl)formamide:IUPAC; C3H7NO2:molecular_formula","OCCNC=O","C3H7NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000545","gaseous; 1-methoxybutane:IUPAC; C5H12O:molecular_formula","CCCCOC","C5H12O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000552","gaseous; 2-ethynyloxetane:IUPAC; C5H6O:molecular_formula","C#CC1CCO1","C5H6O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000558","gaseous; cyclobutanecarbaldehyde:IUPAC; C5H8O:molecular_formula","O=CC1CCC1","C5H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000561","gaseous; azetidine-1-carbaldehyde:IUPAC; C4H7NO:molecular_formula","O=CN1CCC1","C4H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000570","gaseous; oxetan-3-ylmethanol:IUPAC; C4H8O2:molecular_formula","OCC1COC1","C4H8O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000571","gaseous; prop-2-ynylcyclopropane:IUPAC; C6H8:molecular_formula","C#CCC1CC1","C6H8","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000579","gaseous; 2-cyclopropylacetaldehyde:IUPAC; C5H8O:molecular_formula","O=CCC1CC1","C5H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000582","gaseous; 2-(aziridin-1-yl)acetaldehyde:IUPAC; C4H7NO:molecular_formula","O=CCN1CC1","C4H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000591","gaseous; ethoxycyclopropane:IUPAC; C5H10O:molecular_formula","CCOC1CC1","C5H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000596","gaseous; 2-(oxiran-2-yl)ethanol:IUPAC; C4H8O2:molecular_formula","OCCC1CO1","C4H8O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000600","gaseous; Not available:IUPAC; Not available:molecular_formula","CC1NC1C#C","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000607","gaseous; 2-hydroxycyclopropane-1-carbonitrile:IUPAC; C4H5NO:molecular_formula","OC1CC1C#N","C4H5NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000614","gaseous; (2-methylcyclopropyl)methanol:IUPAC; C5H10O:molecular_formula","CC1CC1CO","C5H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000618","gaseous; 2-ethylcyclopropan-1-ol:IUPAC; C5H10O:molecular_formula","CCC1CC1O","C5H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000625","gaseous; 2-(hydroxymethyl)cyclopropan-1-ol:IUPAC; C4H8O2:molecular_formula","OCC1CC1O","C4H8O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000628","gaseous; 1-(oxiran-2-yl)ethanone:IUPAC; C4H6O2:molecular_formula","CC(=O)C1CO1","C4H6O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000638","gaseous; 1-(aziridin-2-yl)ethanol:IUPAC; C4H9NO:molecular_formula","CC(O)C1CN1","C4H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000643","gaseous; 5-oxa-1-azaspiro[2.3]hexane:IUPAC; C4H7NO:molecular_formula","C1NC11COC1","C4H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000646","gaseous; bicyclo[2.1.1]hex-2-ene:IUPAC; C6H8:molecular_formula","C1C2CC1C=C2","C6H8","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000652","gaseous; 4-methyl-2-oxabicyclo[1.1.1]pentane:IUPAC; C5H8O:molecular_formula","CC1C2CC1O2","C5H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000661","gaseous; 1,3-dioxane:IUPAC; C4H8O2:molecular_formula","C1COCOC1","C4H8O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000664","gaseous; 2,5-dioxabicyclo[2.2.0]hexane:IUPAC; C4H6O2:molecular_formula","C1OC2COC12","C4H6O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000671","gaseous; 6-azabicyclo[3.1.0]hex-2-ene:IUPAC; C5H7N:molecular_formula","C1C=CC2NC12","C5H7N","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000676","gaseous; 2,4-dioxabicyclo[3.1.0]hexane:IUPAC; C4H6O2:molecular_formula","C1C2OCOC12","C4H6O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000680","gaseous; Not available:IUPAC; Not available:molecular_formula","N=C1OC2CC12","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000689","gaseous; 2-methyl-5-oxabicyclo[2.1.0]pentane:IUPAC; C5H8O:molecular_formula","CC1CC2OC12","C5H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000694","gaseous; Not available:IUPAC; Not available:molecular_formula","OC1CN2CC12","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000698","gaseous; Not available:IUPAC; Not available:molecular_formula","N1C2C3NC2C13","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000707","gaseous; tricyclo[3.1.0.02,4]hexane:IUPAC; C6H8:molecular_formula","C1C2C1C1CC21","C6H8","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000712","gaseous; Not available:IUPAC; Not available:molecular_formula","N1C2C1C1OC21","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000716","gaseous; 1-azatricyclo[2.2.0.02,6]hexane:IUPAC; C5H7N:molecular_formula","C1C2C3CC1N23","C5H7N","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000719","gaseous; prismane:IUPAC; C6H6:molecular_formula","C12C3C1C1C2C31","C6H6","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000726","gaseous; 5-methyl-1H-pyrazole:IUPAC; C4H6N2:molecular_formula","CC1=CC=NN1","C4H6N2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000732","gaseous; 4-methyl-1,2-oxazole:IUPAC; C4H5NO:molecular_formula","CC1=CON=C1","C4H5NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000737","gaseous; 5-methyl-1H-1,2,4-triazole:IUPAC; C3H5N3:molecular_formula","CC1=NNC=N1","C3H5N3","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000744","gaseous; 1-methylpyrazole:IUPAC; C4H6N2:molecular_formula","CN1C=CC=N1","C4H6N2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000750","gaseous; 2-methyltetrazole:IUPAC; C2H4N4:molecular_formula","CN1N=CN=N1","C2H4N4","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000755","gaseous; Not available:IUPAC; Not available:molecular_formula","N=C1ON=NO1","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000762","gaseous; 1,2-oxazol-4-amine:IUPAC; C3H4N2O:molecular_formula","NC1=CON=C1","C3H4N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000765","gaseous; 1,2,4-oxadiazol-5-amine:IUPAC; C2H3N3O:molecular_formula","NC1=NC=NO1","C2H3N3O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000775","gaseous; 4H-1,2,4-oxadiazol-5-one:IUPAC; C2H2N2O2:molecular_formula","O=C1NC=NO1","C2H2N2O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000780","gaseous; 1,2-dihydropyrazol-3-one:IUPAC; C3H4N2O:molecular_formula","OC1=CC=NN1","C3H4N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000783","gaseous; 1,4-dihydro-1,2,4-triazol-5-one:IUPAC; C2H3N3O:molecular_formula","OC1=NC=NN1","C2H3N3O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000788","gaseous; 1,2-oxazol-3-one:IUPAC; C3H3NO2:molecular_formula","OC1=NOC=C1","C3H3NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000798","gaseous; N-(3-hydroxyiminobutan-2-ylidene)hydroxylamine:IUPAC; C4H8N2O2:molecular_formula","CC(=NO)C(C)=NO","C4H8N2O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000799","gaseous; 2-hydroxyiminopropanamide:IUPAC; C3H6N2O2:molecular_formula","CC(=NO)C(N)=O","C3H6N2O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000808","gaseous; N-pentan-3-ylidenehydroxylamine:IUPAC; C5H11NO:molecular_formula","CCC(CC)=NO","C5H11NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000812","gaseous; Not available:IUPAC; Not available:molecular_formula","CC1OCC1=NO","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000817","gaseous; N-cyclopentylidenehydroxylamine:IUPAC; C5H9NO:molecular_formula","ON=C1CCCC1","C5H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000826","gaseous; 3,3,3-trifluoroprop-1-yne:IUPAC; C3HF3:molecular_formula","FC(F)(F)C#C","C3HF3","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000830","gaseous; 2,2,2-trifluoroethanol:IUPAC; C2H3F3O:molecular_formula","OCC(F)(F)F","C2H3F3O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000835","gaseous; 5-methylfuran-3-amine:IUPAC; C5H7NO:molecular_formula","CC1=CC(N)=CO1","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000844","gaseous; 2,5-dimethyl-1H-imidazole:IUPAC; C5H8N2:molecular_formula","CC1=NC(C)=CN1","C5H8N2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000849","gaseous; 1H-pyrrole-2,4-diamine:IUPAC; C4H7N3:molecular_formula","NC1=CC(N)=CN1","C4H7N3","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000853","gaseous; 4-amino-1H-pyrrol-2-ol:IUPAC; C4H6N2O:molecular_formula","NC1=CNC(O)=C1","C4H6N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000856","gaseous; 1,3-oxazole-2,4-diamine:IUPAC; C3H5N3O:molecular_formula","NC1=NC(N)=CO1","C3H5N3O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000863","gaseous; 5-methyl-1H-pyrrol-2-amine:IUPAC; C5H8N2:molecular_formula","CC1=CC=C(N)N1","C5H8N2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000868","gaseous; 4-methyl-1,3-dihydroimidazol-2-one:IUPAC; C4H6N2O:molecular_formula","CC1=CN=C(O)N1","C4H6N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000878","gaseous; 5-amino-3H-1,3-oxazol-2-one:IUPAC; C3H4N2O2:molecular_formula","NC1=CN=C(O)O1","C3H4N2O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000881","gaseous; 5-methyl-1,3-oxazol-2-amine:IUPAC; C4H6N2O:molecular_formula","CC1=CNC(=N)O1","C4H6N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000886","gaseous; 4-methyl-3H-1,3-oxazol-2-one:IUPAC; C4H5NO2:molecular_formula","CC1=COC(=O)N1","C4H5NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000890","gaseous; 5-amino-3H-1,3-oxazol-2-one:IUPAC; C3H4N2O2:molecular_formula","NC1=CNC(=O)O1","C3H4N2O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000899","gaseous; 4-hydroxy-1,3-dioxol-2-one:IUPAC; C3H2O4:molecular_formula","OC1=COC(=O)O1","C3H2O4","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000902","gaseous; 1-methylpyrrol-3-ol:IUPAC; C5H7NO:molecular_formula","CN1C=CC(O)=C1","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000911","gaseous; pyran-4-one:IUPAC; C5H4O2:molecular_formula","O=C1C=COC=C1","C5H4O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000917","gaseous; 1,4-oxazin-2-imine:IUPAC; C4H4N2O:molecular_formula","N=C1OC=CN=C1","C4H4N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000924","gaseous; 1H-1,3,5-triazin-2-one:IUPAC; C3H3N3O:molecular_formula","O=C1NC=NC=N1","C3H3N3O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000929","gaseous; 1,3,5-oxadiazin-2-one:IUPAC; C3H2N2O2:molecular_formula","O=C1OC=NC=N1","C3H2N2O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000935","gaseous; 2-methylpyridine:IUPAC; C6H7N:molecular_formula","CC1=NC=CC=C1","C6H7N","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000936","gaseous; 2-methylpyrimidine:IUPAC; C5H6N2:molecular_formula","CC1=NC=CC=N1","C5H6N2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000945","gaseous; pyrimidin-2-amine:IUPAC; C4H5N3:molecular_formula","NC1=NC=CC=N1","C4H5N3","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000948","gaseous; 1,3,5-triazin-2-amine:IUPAC; C3H4N4:molecular_formula","NC1=NC=NC=N1","C3H4N4","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000954","gaseous; 1H-pyridin-2-one:IUPAC; C5H5NO:molecular_formula","OC1=NC=CC=C1","C5H5NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000963","gaseous; 2-methyl-1H-pyrrol-3-amine:IUPAC; C5H8N2:molecular_formula","CC1=C(N)C=CN1","C5H8N2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000967","gaseous; 3-methylfuran-2-amine:IUPAC; C5H7NO:molecular_formula","CC1=C(N)OC=C1","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000972","gaseous; 5-methyl-1,3-oxazol-4-ol:IUPAC; C4H5NO2:molecular_formula","CC1=C(O)N=CO1","C4H5NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000981","gaseous; 3-amino-1H-pyrrol-2-ol:IUPAC; C4H6N2O:molecular_formula","NC1=C(O)NC=C1","C4H6N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000985","gaseous; 1H-imidazole-4,5-diol:IUPAC; C3H4N2O2:molecular_formula","OC1=C(O)N=CN1","C3H4N2O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000990","gaseous; 4-methylfuran-3-amine:IUPAC; C5H7NO:molecular_formula","CC1=COC=C1N","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000997","gaseous; 1-methylpyrrol-2-ol:IUPAC; C5H7NO:molecular_formula","CN1C=CC=C1O","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001000","gaseous; 1,5-dimethylimidazole:IUPAC; C5H8N2:molecular_formula","CN1C=NC=C1C","C5H8N2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001009","gaseous; 2-ethynyl-1H-imidazole:IUPAC; C5H4N2:molecular_formula","C#CC1=NC=CN1","C5H4N2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001015","gaseous; 1H-imidazole-2-carbonitrile:IUPAC; C4H3N3:molecular_formula","N#CC1=NC=CN1","C4H3N3","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001018","gaseous; 5-ethynyl-1H-imidazole:IUPAC; C5H4N2:molecular_formula","C#CC1=CNC=N1","C5H4N2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001022","gaseous; 1H-imidazole-5-carbonitrile:IUPAC; C4H3N3:molecular_formula","N#CC1=CNC=N1","C4H3N3","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001027","gaseous; 1H-imidazole-5-carbaldehyde:IUPAC; C4H4N2O:molecular_formula","O=CC1=CN=CN1","C4H4N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001036","gaseous; imidazole-1-carbaldehyde:IUPAC; C4H4N2O:molecular_formula","O=CN1C=CN=C1","C4H4N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001043","gaseous; 2-ethyl-1,3-oxazole:IUPAC; C5H7NO:molecular_formula","CCC1=NC=CO1","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001047","gaseous; N-methyl-1,3-oxazol-2-amine:IUPAC; C4H6N2O:molecular_formula","CNC1=NC=CO1","C4H6N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001054","gaseous; 1,3-oxazol-2-ylmethanamine:IUPAC; C4H6N2O:molecular_formula","NCC1=NC=CO1","C4H6N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001061","gaseous; 3-ethyl-1H-pyrrole:IUPAC; C6H9N:molecular_formula","CCC1=CNC=C1","C6H9N","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001065","gaseous; N-methyl-1H-pyrrol-3-amine:IUPAC; C5H8N2:molecular_formula","CNC1=CNC=C1","C5H8N2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001072","gaseous; 4-methoxy-1,3-oxazole:IUPAC; C4H5NO2:molecular_formula","COC1=COC=N1","C4H5NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001073","gaseous; 1H-pyrrol-3-ylmethanol:IUPAC; C5H7NO:molecular_formula","OCC1=CNC=C1","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001082","gaseous; 4,4-dimethylpent-2-yne:IUPAC; C7H12:molecular_formula","CC#CC(C)(C)C","C7H12","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001085","gaseous; 3,3-dimethylbutanenitrile:IUPAC; C6H11N:molecular_formula","CC(C)(C)CC#N","C6H11N","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001091","gaseous; 3-hydroxy-3-methylbutanal:IUPAC; C5H10O2:molecular_formula","CC(C)(O)CC=O","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001100","gaseous; 3-hydroxy-3-methylbutan-2-one:IUPAC; C5H10O2:molecular_formula","CC(=O)C(C)(C)O","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001103","gaseous; 2-hydroxy-2-methylpropanamide:IUPAC; C4H9NO2:molecular_formula","CC(C)(O)C(N)=O","C4H9NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001109","gaseous; ethanimidoylurea:IUPAC; C3H7N3O:molecular_formula","CC(=N)NC(N)=O","C3H7N3O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001116","gaseous; N-carbamoylacetamide:IUPAC; C3H6N2O2:molecular_formula","CC(=O)NC(N)=O","C3H6N2O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001121","gaseous; 3-methylbutanamide:IUPAC; C5H11NO:molecular_formula","CC(C)CC(N)=O","C5H11NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001127","gaseous; 4-hydroxypentan-2-one:IUPAC; C5H10O2:molecular_formula","CC(O)CC(C)=O","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001134","gaseous; Not available:IUPAC; Not available:molecular_formula","CC1(C)CC(=N)O1","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001137","gaseous; 4,4-dimethyloxetan-2-one:IUPAC; C5H8O2:molecular_formula","CC1(C)CC(=O)O1","C5H8O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001145","gaseous; 1,1,2,2-tetramethylcyclopropane:IUPAC; C7H14:molecular_formula","CC1(C)CC1(C)C","C7H14","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001152","gaseous; bicyclo[1.1.1]pentane-1,3-diol:IUPAC; C5H8O2:molecular_formula","OC12CC(O)(C1)C2","C5H8O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001155","gaseous; 2,2-dimethylpropanedinitrile:IUPAC; C5H6N2:molecular_formula","CC(C)(C#N)C#N","C5H6N2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001159","gaseous; Not available:IUPAC; Not available:molecular_formula","CC(O)(C#C)C#N","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001164","gaseous; Not available:IUPAC; Not available:molecular_formula","CC(O)(C=O)C#N","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001173","gaseous; 2,3-dihydroxy-2-methylpropanenitrile:IUPAC; C4H7NO2:molecular_formula","CC(O)(CO)C#N","C4H7NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001180","gaseous; 3-methoxy-3-methylbut-1-yne:IUPAC; C6H10O:molecular_formula","COC(C)(C)C#C","C6H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001183","gaseous; 2,3-dihydroxy-2-methylpropanal:IUPAC; C4H8O3:molecular_formula","CC(O)(CO)C=O","C4H8O3","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001189","gaseous; 3,3-dimethylpentane:IUPAC; C7H16:molecular_formula","CCC(C)(C)CC","C7H16","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001198","gaseous; hex-4-yn-2-ol:IUPAC; C6H10O:molecular_formula","CC#CCC(C)O","C6H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001201","gaseous; penta-2,4-diynamide:IUPAC; C5H3NO:molecular_formula","NC(=O)C#CC#C","C5H3NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001207","gaseous; hex-5-yn-2-one:IUPAC; C6H8O:molecular_formula","CC(=O)CCC#C","C6H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001210","gaseous; N-(cyanomethyl)acetamide:IUPAC; C4H6N2O:molecular_formula","CC(=O)NCC#N","C4H6N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001219","gaseous; 2-oxoethyl ethanimidate:IUPAC; C4H7NO2:molecular_formula","CC(=N)OCC=O","C4H7NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001225","gaseous; 2-oxoethyl acetate:IUPAC; C4H6O3:molecular_formula","CC(=O)OCC=O","C4H6O3","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001228","gaseous; Not available:IUPAC; Not available:molecular_formula","NC(=O)COC=N","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001235","gaseous; hexa-3,5-diyn-2-ol:IUPAC; C6H6O:molecular_formula","CC(O)C#CC#C","C6H6O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001239","gaseous; 5-methylhex-1-yne:IUPAC; C7H12:molecular_formula","CC(C)CCC#C","C7H12","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001246","gaseous; 3-(dimethylamino)propanenitrile:IUPAC; C5H10N2:molecular_formula","CN(C)CCC#N","C5H10N2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001253","gaseous; 2-hydroxypropyl methanimidate:IUPAC; C4H9NO2:molecular_formula","CC(O)COC=N","C4H9NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001257","gaseous; methyliminomethyl acetate:IUPAC; C4H7NO2:molecular_formula","CN=COC(C)=O","C4H7NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001264","gaseous; 4-hydroxybut-2-ynamide:IUPAC; C4H5NO2:molecular_formula","NC(=O)C#CCO","C4H5NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001271","gaseous; 2-hydroxyethyl ethanimidate:IUPAC; C4H9NO2:molecular_formula","CC(=N)OCCO","C4H9NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001274","gaseous; 2-hydroxyethyl acetate:IUPAC; C4H8O3:molecular_formula","CC(=O)OCCO","C4H8O3","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001282","gaseous; 1-ethoxypropan-2-one:IUPAC; C5H10O2:molecular_formula","CCOCC(C)=O","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001289","gaseous; 2-hydroxyethyl carbamate:IUPAC; C3H7NO3:molecular_formula","NC(=O)OCCO","C3H7NO3","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001292","gaseous; 2-propan-2-yloxyethanol:IUPAC; C5H12O2:molecular_formula","CC(C)OCCO","C5H12O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001300","gaseous; 4-methoxybutan-2-ol:IUPAC; C5H12O2:molecular_formula","COCCC(C)O","C5H12O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001301","gaseous; 2,2-dimethylcyclobutan-1-one:IUPAC; C6H10O:molecular_formula","CC1(C)CCC1=O","C6H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001308","gaseous; 2-hydroxy-2-methylcyclobutan-1-one:IUPAC; C5H8O2:molecular_formula","CC1(O)CCC1=O","C5H8O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001317","gaseous; 2,2,3-trimethyloxetane:IUPAC; C6H12O:molecular_formula","CC1COC1(C)C","C6H12O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001319","gaseous; 2,3-dimethyloxetan-3-ol:IUPAC; C5H10O2:molecular_formula","CC1OCC1(C)O","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001326","gaseous; Not available:IUPAC; Not available:molecular_formula","CC1(O)CC1C#C","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001335","gaseous; (3,3-dimethyloxiran-2-yl)methanol:IUPAC; C5H10O2:molecular_formula","CC1(C)OC1CO","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001337","gaseous; 2-ethyl-1,1-dimethylcyclopropane:IUPAC; C7H14:molecular_formula","CCC1CC1(C)C","C7H14","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001344","gaseous; 5,5-dimethyl-4H-1,3-oxazole:IUPAC; C5H9NO:molecular_formula","CC1(C)CN=CO1","C5H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001347","gaseous; 4,4-dimethyl-5H-1,3-oxazole:IUPAC; C5H9NO:molecular_formula","CC1(C)COC=N1","C5H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001356","gaseous; 3-methyloxolan-3-ol:IUPAC; C5H10O2:molecular_formula","CC1(O)CCOC1","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001362","gaseous; 1,3-dimethylcyclopropane-1,2-diol:IUPAC; C5H10O2:molecular_formula","CC1C(O)C1(C)O","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001365","gaseous; Not available:IUPAC; Not available:molecular_formula","O=C(CC#C)C#N","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001372","gaseous; Not available:IUPAC; Not available:molecular_formula","N=C(OC=O)C#N","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001380","gaseous; Not available:IUPAC; Not available:molecular_formula","N=CNC(=N)C=O","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001381","gaseous; Not available:IUPAC; Not available:molecular_formula","N=CNC(=O)C=O","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001390","gaseous; hexa-1,4-diyn-3-ol:IUPAC; C6H6O:molecular_formula","CC#CC(O)C#C","C6H6O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001393","gaseous; 2-hydroxypent-3-ynal:IUPAC; C5H6O2:molecular_formula","CC#CC(O)C=O","C5H6O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001399","gaseous; Not available:IUPAC; Not available:molecular_formula","NC(CC#N)C#C","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001408","gaseous; N-(cyanomethyl)-N-methylformamide:IUPAC; C4H6N2O:molecular_formula","CN(CC#N)C=O","C4H6N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001411","gaseous; 3-methylpent-4-ynal:IUPAC; C6H8O:molecular_formula","CC(CC=O)C#C","C6H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001418","gaseous; 1-cyanoethyl formate:IUPAC; C4H5NO2:molecular_formula","CC(OC=O)C#N","C4H5NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001426","gaseous; 2-hydroxybutanedial:IUPAC; C4H6O3:molecular_formula","OC(CC=O)C=O","C4H6O3","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001427","gaseous; N-(C,N-dimethylcarbonimidoyl)formamide:IUPAC; C4H8N2O:molecular_formula","CN=C(C)NC=O","C4H8N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001436","gaseous; 3-oxopentanenitrile:IUPAC; C5H7NO:molecular_formula","CCC(=O)CC#N","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001438","gaseous; 2-cyano-N-methylacetamide:IUPAC; C4H6N2O:molecular_formula","CNC(=O)CC#N","C4H6N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001445","gaseous; N-methanimidoylpropanamide:IUPAC; C4H8N2O:molecular_formula","CCC(=O)NC=N","C4H8N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001454","gaseous; methyl N-methanimidoylcarbamate:IUPAC; C3H6N2O2:molecular_formula","COC(=O)NC=N","C3H6N2O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001461","gaseous; N-formyl-2-hydroxyacetamide:IUPAC; C3H5NO3:molecular_formula","OCC(=O)NC=O","C3H5NO3","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001464","gaseous; pent-3-yne-1,2-diol:IUPAC; C5H8O2:molecular_formula","CC#CC(O)CO","C5H8O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001473","gaseous; 3-hydroxypentanenitrile:IUPAC; C5H9NO:molecular_formula","CCC(O)CC#N","C5H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001475","gaseous; 4-methoxypent-1-yne:IUPAC; C6H10O:molecular_formula","COC(C)CC#C","C6H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001482","gaseous; 1-hydroxypropan-2-yl formate:IUPAC; C4H8O3:molecular_formula","CC(CO)OC=O","C4H8O3","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001485","gaseous; butan-2-yl formate:IUPAC; C5H10O2:molecular_formula","CCC(C)OC=O","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001493","gaseous; Not available:IUPAC; Not available:molecular_formula","CCNC(=N)C#N","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001500","gaseous; 1-methoxybut-3-yn-2-one:IUPAC; C5H6O2:molecular_formula","COCC(=O)C#C","C5H6O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001507","gaseous; ethyl 2-oxoethanimidate:IUPAC; C4H7NO2:molecular_formula","CCOC(=N)C=O","C4H7NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001510","gaseous; 4-hydroxy-2-oxobutanal:IUPAC; C4H6O3:molecular_formula","OCCC(=O)C=O","C4H6O3","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001518","gaseous; N-ethyl-2-hydroxyacetamide:IUPAC; C4H9NO2:molecular_formula","CCNC(=O)CO","C4H9NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001520","gaseous; methyl N-ethylcarbamate:IUPAC; C4H9NO2:molecular_formula","CCNC(=O)OC","C4H9NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001529","gaseous; 2-methoxy-N-methylacetamide:IUPAC; C4H9NO2:molecular_formula","CNC(=O)COC","C4H9NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001536","gaseous; 1,4-dihydroxybutan-2-one:IUPAC; C4H8O3:molecular_formula","OCCC(=O)CO","C4H8O3","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001538","gaseous; 4-hydroxy-2-methylbutanenitrile:IUPAC; C5H9NO:molecular_formula","CC(CCO)C#N","C5H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001547","gaseous; 2-hydroxy-3-(methylamino)propanenitrile:IUPAC; C4H8N2O:molecular_formula","CNCC(O)C#N","C4H8N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001554","gaseous; pent-4-yne-1,3-diol:IUPAC; C5H8O2:molecular_formula","OCCC(O)C#C","C5H8O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001556","gaseous; 4-hydroxy-2-methylbutanal:IUPAC; C5H10O2:molecular_formula","CC(CCO)C=O","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001565","gaseous; 2-methylbutane-1,4-diol:IUPAC; C5H12O2:molecular_formula","CC(CO)CCO","C5H12O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001566","gaseous; 3-methylpentan-1-ol:IUPAC; C6H14O:molecular_formula","CCC(C)CCO","C6H14O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001574","gaseous; pentane-1,2-diol:IUPAC; C5H12O2:molecular_formula","CCCC(O)CO","C5H12O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001577","gaseous; 3-methoxybutan-1-ol:IUPAC; C5H12O2:molecular_formula","COC(C)CCO","C5H12O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001584","gaseous; Not available:IUPAC; Not available:molecular_formula","NC(=N)C(=O)C#C","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001593","gaseous; 2-methylbut-3-ynamide:IUPAC; C5H7NO:molecular_formula","CC(C#C)C(N)=O","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001599","gaseous; 2-aminobut-3-ynamide:IUPAC; C4H6N2O:molecular_formula","NC(C#C)C(N)=O","C4H6N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001602","gaseous; 4-methylpent-1-yn-3-one:IUPAC; C6H8O:molecular_formula","CC(C)C(=O)C#C","C6H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001611","gaseous; N,N-dimethyl-2-oxoethanimidamide:IUPAC; C4H8N2O:molecular_formula","CN(C)C(=N)C=O","C4H8N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001612","gaseous; N,N-dimethyl-2-oxoacetamide:IUPAC; C4H7NO2:molecular_formula","CN(C)C(=O)C=O","C4H7NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001621","gaseous; 3-hydroxy-2-methylbutanenitrile:IUPAC; C5H9NO:molecular_formula","CC(O)C(C)C#N","C5H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001628","gaseous; 3-hydroxy-2-methylbutanal:IUPAC; C5H10O2:molecular_formula","CC(O)C(C)C=O","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001631","gaseous; 2-methyl-3-oxobutanal:IUPAC; C5H8O2:molecular_formula","CC(C=O)C(C)=O","C5H8O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001639","gaseous; 2-hydroxy-3-oxopropanamide:IUPAC; C3H5NO3:molecular_formula","NC(=O)C(O)C=O","C3H5NO3","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001646","gaseous; 2-oxobutanamide:IUPAC; C4H7NO2:molecular_formula","CCC(=O)C(N)=O","C4H7NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001649","gaseous; N-methyl-2-oxopropanamide:IUPAC; C4H7NO2:molecular_formula","CNC(=O)C(C)=O","C4H7NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001655","gaseous; 3-hydroxy-2-oxopropanamide:IUPAC; C3H5NO3:molecular_formula","NC(=O)C(=O)CO","C3H5NO3","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001658","gaseous; 2-methylpentan-3-one:IUPAC; C6H12O:molecular_formula","CCC(=O)C(C)C","C6H12O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001667","gaseous; methyl 2-hydroxypropanoate:IUPAC; C4H8O3:molecular_formula","COC(=O)C(C)O","C4H8O3","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001674","gaseous; 2-methylbutanamide:IUPAC; C5H11NO:molecular_formula","CCC(C)C(N)=O","C5H11NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001676","gaseous; 3-hydroxypentan-2-one:IUPAC; C5H10O2:molecular_formula","CCC(O)C(C)=O","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001685","gaseous; 2-amino-3-azaniumylpropanoate:IUPAC; C3H8N2O2:molecular_formula","NC(C[NH3+])C([O-])=O","C3H8N2O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001692","gaseous; 3-methylpentan-2-ol:IUPAC; C6H14O:molecular_formula","CCC(C)C(C)O","C6H14O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001693","gaseous; 2-methylpentan-3-ol:IUPAC; C6H14O:molecular_formula","CCC(O)C(C)C","C6H14O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001701","gaseous; Not available:IUPAC; Not available:molecular_formula","CC1(CCO1)C#N","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001704","gaseous; 1-aminocyclobutane-1-carbonitrile:IUPAC; C5H8N2:molecular_formula","NC1(CCC1)C#N","C5H8N2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001711","gaseous; 3-hydroxyoxetane-3-carbonitrile:IUPAC; C4H5NO2:molecular_formula","OC1(COC1)C#N","C4H5NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001719","gaseous; (3-methyloxetan-3-yl)methanol:IUPAC; C5H10O2:molecular_formula","CC1(CO)COC1","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001722","gaseous; 3-ethyl-3-methyloxetane:IUPAC; C6H12O:molecular_formula","CCC1(C)COC1","C6H12O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001731","gaseous; 2-methyl-2-prop-1-ynyloxirane:IUPAC; C6H8O:molecular_formula","CC#CC1(C)CO1","C6H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001736","gaseous; 2-(1-methylcyclopropyl)acetonitrile:IUPAC; C6H9N:molecular_formula","CC1(CC#N)CC1","C6H9N","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001740","gaseous; 2-(1-hydroxycyclopropyl)acetonitrile:IUPAC; C5H7NO:molecular_formula","OC1(CC#N)CC1","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001747","gaseous; 2-(1-methylcyclopropyl)ethanol:IUPAC; C6H12O:molecular_formula","CC1(CCO)CC1","C6H12O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001754","gaseous; Not available:IUPAC; Not available:molecular_formula","COCC1(C)CN1","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001758","gaseous; Not available:IUPAC; Not available:molecular_formula","CC1(CC1O)C#C","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001765","gaseous; Not available:IUPAC; Not available:molecular_formula","CC1NC1(C)C#C","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001767","gaseous; 2-ethynyl-2,3-dimethyloxirane:IUPAC; C6H8O:molecular_formula","CC1OC1(C)C#C","C6H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001776","gaseous; Not available:IUPAC; Not available:molecular_formula","CC1(CC1O)C=O","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001783","gaseous; 2-(hydroxymethyl)-2-methylcyclopropan-1-ol:IUPAC; C5H10O2:molecular_formula","CC1(CO)CC1O","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001786","gaseous; Not available:IUPAC; Not available:molecular_formula","CC1NC1(C)CO","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001792","gaseous; 1-ethyl-2-methylcyclopropan-1-ol:IUPAC; C6H12O:molecular_formula","CCC1(O)CC1C","C6H12O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001795","gaseous; 1-methoxy-1,2-dimethylcyclopropane:IUPAC; C6H12O:molecular_formula","COC1(C)CC1C","C6H12O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001804","gaseous; 2-methyloxirane-2-carboxamide:IUPAC; C4H7NO2:molecular_formula","CC1(CO1)C(N)=O","C4H7NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001810","gaseous; 1-(1-methylcyclopropyl)ethanol:IUPAC; C6H12O:molecular_formula","CC(O)C1(C)CC1","C6H12O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001813","gaseous; 1-(1-hydroxyethyl)cyclopropan-1-ol:IUPAC; C5H10O2:molecular_formula","CC(O)C1(O)CC1","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001820","gaseous; 5-iminofuran-2-one:IUPAC; C4H3NO2:molecular_formula","N=C1OC(=O)C=C1","C4H3NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001829","gaseous; 4-amino-5H-1,3-oxazol-2-one:IUPAC; C3H4N2O2:molecular_formula","N=C1COC(=O)N1","C3H4N2O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001834","gaseous; pyrrolidine-2,5-dione:IUPAC; C4H5NO2:molecular_formula","O=C1CCC(=O)N1","C4H5NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001838","gaseous; 3-methylcyclopent-2-en-1-one:IUPAC; C6H8O:molecular_formula","CC1=CC(=O)CC1","C6H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001841","gaseous; 5-imino-2H-furan-3-amine:IUPAC; C4H6N2O:molecular_formula","NC1=CC(=N)OC1","C4H6N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001847","gaseous; 4-methyl-1,3-dihydropyrrol-2-one:IUPAC; C5H7NO:molecular_formula","CC1=CNC(=O)C1","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001856","gaseous; 4-hydroxycyclopent-2-en-1-one:IUPAC; C5H6O2:molecular_formula","OC1CC(=O)C=C1","C5H6O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001859","gaseous; 2,5-dimethyl-2,5-dihydrofuran:IUPAC; C6H10O:molecular_formula","CC1OC(C)C=C1","C6H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001866","gaseous; 3-methylcyclopentan-1-one:IUPAC; C6H10O:molecular_formula","CC1CCC(=O)C1","C6H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001872","gaseous; 4-methyloxolan-2-imine:IUPAC; C5H9NO:molecular_formula","CC1COC(=N)C1","C5H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001877","gaseous; Not available:IUPAC; Not available:molecular_formula","CC1OCC(=N)O1","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001884","gaseous; 3-methylcyclopent-2-en-1-ol:IUPAC; C6H10O:molecular_formula","CC1=CC(O)CC1","C6H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001890","gaseous; 2,5-dimethyloxolane:IUPAC; C6H12O:molecular_formula","CC1CCC(C)O1","C6H12O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001893","gaseous; 2,4-dimethyl-1,3-dioxolane:IUPAC; C5H10O2:molecular_formula","CC1COC(C)O1","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001902","gaseous; bicyclo[1.1.1]pentane-1,2-diol:IUPAC; C5H8O2:molecular_formula","OC1C2CC1(O)C2","C5H8O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001908","gaseous; 1-methyl-2-oxabicyclo[2.1.0]pentan-3-one:IUPAC; C5H6O2:molecular_formula","CC12CC1C(=O)O2","C5H6O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001911","gaseous; Not available:IUPAC; Not available:molecular_formula","CC12CC(O)C1N2","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001920","gaseous; 1-methylbicyclo[2.1.1]hex-2-ene:IUPAC; C7H10:molecular_formula","CC12CC(C1)C=C2","C7H10","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001923","gaseous; 1-methylbicyclo[2.1.1]hexane:IUPAC; C7H12:molecular_formula","CC12CC(C1)CC2","C7H12","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001928","gaseous; Not available:IUPAC; Not available:molecular_formula","OC12CC(C1)OC2","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001932","gaseous; Not available:IUPAC; Not available:molecular_formula","CC12CC1(O)CO2","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001939","gaseous; 3-oxocyclobutane-1-carbonitrile:IUPAC; C5H5NO:molecular_formula","O=C1CC(C1)C#N","C5H5NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001946","gaseous; 4-oxooxetane-2-carbaldehyde:IUPAC; C4H4O3:molecular_formula","O=CC1CC(=O)O1","C4H4O3","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001950","gaseous; 4-methylazetidine-2-carbonitrile:IUPAC; C5H8N2:molecular_formula","CC1CC(N1)C#N","C5H8N2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001957","gaseous; 4-methyloxetane-2-carbaldehyde:IUPAC; C5H8O2:molecular_formula","CC1CC(O1)C=O","C5H8O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001966","gaseous; 1-ethylazetidin-3-one:IUPAC; C5H9NO:molecular_formula","CCN1CC(=O)C1","C5H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001970","gaseous; 4-(hydroxymethyl)azetidin-2-one:IUPAC; C4H7NO2:molecular_formula","OCC1CC(=O)N1","C4H7NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001975","gaseous; 2-ethyl-4-methyloxetane:IUPAC; C6H12O:molecular_formula","CCC1CC(C)O1","C6H12O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001978","gaseous; 3-methoxycyclobutan-1-ol:IUPAC; C5H10O2:molecular_formula","COC1CC(O)C1","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001984","gaseous; 1-(oxiran-2-yl)propan-2-one:IUPAC; C5H8O2:molecular_formula","CC(=O)CC1CO1","C5H8O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001993","gaseous; cyclopropyl carbamate:IUPAC; C4H7NO2:molecular_formula","NC(=O)OC1CC1","C4H7NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001996","gaseous; 2-(2-methylpropyl)oxirane:IUPAC; C6H12O:molecular_formula","CC(C)CC1CO1","C6H12O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002002","gaseous; 1-ethynylbicyclo[1.1.1]pentane:IUPAC; C7H8:molecular_formula","C#CC12CC(C1)C2","C7H8","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002011","gaseous; Not available:IUPAC; Not available:molecular_formula","O=CC12CN(C1)C2","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002012","gaseous; 1-ethylbicyclo[1.1.1]pentane:IUPAC; C7H12:molecular_formula","CCC12CC(C1)C2","C7H12","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002021","gaseous; spiro[2.3]hexan-5-one:IUPAC; C6H8O:molecular_formula","O=C1CC2(CC2)C1","C6H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002026","gaseous; 5-methylspiro[2.3]hexane:IUPAC; C7H12:molecular_formula","CC1CC2(CC2)C1","C7H12","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002030","gaseous; 5-methyl-1-oxa-5-azaspiro[2.3]hexane:IUPAC; C5H9NO:molecular_formula","CN1CC2(CO2)C1","C5H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002039","gaseous; Not available:IUPAC; Not available:molecular_formula","CC1(O)CC2CC12","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002044","gaseous; Not available:IUPAC; Not available:molecular_formula","CC1(C)C2CC1O2","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002048","gaseous; Not available:IUPAC; Not available:molecular_formula","CC1(C)C2COC12","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002057","gaseous; 4H-1,3-oxazin-5-one:IUPAC; C4H5NO2:molecular_formula","O=C1COC=NC1","C4H5NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002058","gaseous; 3,6-dihydro-1,3-oxazin-2-one:IUPAC; C4H5NO2:molecular_formula","O=C1NC=CCO1","C4H5NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002064","gaseous; 2,3-dihydro-1H-pyridin-6-one:IUPAC; C5H7NO:molecular_formula","O=C1NCCC=C1","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002069","gaseous; 1,4-dioxan-2-imine:IUPAC; C4H7NO2:molecular_formula","N=C1COCCO1","C4H7NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002076","gaseous; oxan-4-one:IUPAC; C5H8O2:molecular_formula","O=C1CCOCC1","C5H8O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002082","gaseous; 1,3-dioxan-5-one:IUPAC; C4H6O3:molecular_formula","O=C1COCOC1","C4H6O3","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002087","gaseous; 5-methyl-3,6-dihydro-2H-pyran:IUPAC; C6H10O:molecular_formula","CC1=CCCOC1","C6H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002095","gaseous; 5,6-dihydro-4H-1,3-oxazin-5-ol:IUPAC; C4H7NO2:molecular_formula","OC1COC=NC1","C4H7NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002104","gaseous; 3-methyloxane:IUPAC; C6H12O:molecular_formula","CC1CCCOC1","C6H12O","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002108","gaseous; 5-methyl-1,3-dioxane:IUPAC; C5H10O2:molecular_formula","CC1COCOC1","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002113","gaseous; 1,3-dioxan-5-ol:IUPAC; C4H8O3:molecular_formula","OC1COCOC1","C4H8O3","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002116","gaseous; 1H-pyrrole-2,3-dione:IUPAC; C4H3NO2:molecular_formula","O=C1NC=CC1=O","C4H3NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","CBS","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000009","gaseous; prop-1-yne:IUPAC; C3H4:molecular_formula","CC#C","C3H4","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000014","gaseous; ethanol:IUPAC; C2H6O:molecular_formula","CCO","C2H6O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000021","gaseous; 2-methylpropane:IUPAC; C4H10:molecular_formula","CC(C)C","C4H10","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000022","gaseous; propan-2-ol:IUPAC; C3H8O:molecular_formula","CC(C)O","C3H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000033","gaseous; prop-2-yn-1-ol:IUPAC; C3H4O:molecular_formula","OCC#C","C3H4O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000034","gaseous; 2-hydroxyacetonitrile:IUPAC; C2H3NO:molecular_formula","OCC#N","C2H3NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000043","gaseous; methylcyclopropane:IUPAC; C4H8:molecular_formula","CC1CC1","C4H8","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000047","gaseous; cyclobutane:IUPAC; C4H8:molecular_formula","C1CCC1","C4H8","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000052","gaseous; furan:IUPAC; C4H4O:molecular_formula","O1C=CC=C1","C4H4O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000061","gaseous; 2-oxoethanimidamide:IUPAC; C2H4N2O:molecular_formula","NC(=N)C=O","C2H4N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000066","gaseous; but-3-yn-2-ol:IUPAC; C4H6O:molecular_formula","CC(O)C#C","C4H6O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000070","gaseous; N,N-dimethylformamide:IUPAC; C3H7NO:molecular_formula","CN(C)C=O","C3H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000079","gaseous; 2-hydroxyacetamide:IUPAC; C2H5NO2:molecular_formula","NC(=O)CO","C2H5NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000080","gaseous; 2-azaniumylacetate:IUPAC; C2H5NO2:molecular_formula","[NH3+]CC([O-])=O","C2H5NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000090","gaseous; cyclobutanone:IUPAC; C4H6O:molecular_formula","O=C1CCC1","C4H6O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000095","gaseous; methylcyclobutane:IUPAC; C5H10:molecular_formula","CC1CCC1","C5H10","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000098","gaseous; cyclobutanol:IUPAC; C4H8O:molecular_formula","OC1CCC1","C4H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000103","gaseous; 2,3-dimethyloxirane:IUPAC; C4H8O:molecular_formula","CC1OC1C","C4H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000113","gaseous; methanimidoyl formate:IUPAC; C2H3NO2:molecular_formula","N=COC=O","C2H3NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000116","gaseous; but-2-ynenitrile:IUPAC; C4H3N:molecular_formula","CC#CC#N","C4H3N","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000125","gaseous; 2-methoxyacetonitrile:IUPAC; C3H5NO:molecular_formula","COCC#N","C3H5NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000128","gaseous; butanal:IUPAC; C4H8O:molecular_formula","CCCC=O","C4H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000134","gaseous; butan-1-ol:IUPAC; C4H10O:molecular_formula","CCCCO","C4H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000141","gaseous; 2-ethynyloxirane:IUPAC; C4H4O:molecular_formula","C#CC1CO1","C4H4O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000146","gaseous; aziridine-2-carbaldehyde:IUPAC; C3H5NO:molecular_formula","O=CC1CN1","C3H5NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000152","gaseous; methoxycyclopropane:IUPAC; C4H8O:molecular_formula","COC1CC1","C4H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000159","gaseous; cyclopentane:IUPAC; C5H10:molecular_formula","C1CCCC1","C5H10","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000164","gaseous; 5-oxabicyclo[2.1.0]pentane:IUPAC; C4H6O:molecular_formula","C1CC2OC12","C4H6O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000170","gaseous; 1,2-oxazole:IUPAC; C3H3NO:molecular_formula","O1C=CC=N1","C3H3NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000171","gaseous; oxadiazole:IUPAC; C2H2N2O:molecular_formula","O1C=CN=N1","C2H2N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000180","gaseous; N-butan-2-ylidenehydroxylamine:IUPAC; C4H9NO:molecular_formula","CCC(C)=NO","C4H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000184","gaseous; tetrafluoromethane:IUPAC; CF4:molecular_formula","FC(F)(F)F","CF4","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000189","gaseous; 1,3-dioxol-2-one:IUPAC; C3H2O3:molecular_formula","O=C1OC=CO1","C3H2O3","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000198","gaseous; 1H-pyrrol-2-ol:IUPAC; C4H5NO:molecular_formula","OC1=CC=CN1","C4H5NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000202","gaseous; 5-methyl-1H-imidazole:IUPAC; C4H6N2:molecular_formula","CC1=CNC=N1","C4H6N2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000207","gaseous; furan-3-amine:IUPAC; C4H5NO:molecular_formula","NC1=COC=C1","C4H5NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000215","gaseous; pyridine:IUPAC; C5H5N:molecular_formula","C1=CC=NC=C1","C5H5N","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000218","gaseous; 1,3,5-triazine:IUPAC; C3H3N3:molecular_formula","C1=NC=NC=N1","C3H3N3","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000227","gaseous; 2-methylpropane-1,2-diol:IUPAC; C4H10O2:molecular_formula","CC(C)(O)CO","C4H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000233","gaseous; 4-methylpent-2-yne:IUPAC; C6H10:molecular_formula","CC#CC(C)C","C6H10","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000236","gaseous; 3-oxobutanenitrile:IUPAC; C4H5NO:molecular_formula","CC(=O)CC#N","C4H5NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000245","gaseous; N-(diaminomethylidene)formamide:IUPAC; C2H5N3O:molecular_formula","NC(=N)NC=O","C2H5N3O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000251","gaseous; 3-methylbutanenitrile:IUPAC; C5H9N:molecular_formula","CC(C)CC#N","C5H9N","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000254","gaseous; 2-(dimethylamino)acetonitrile:IUPAC; C4H8N2:molecular_formula","CN(C)CC#N","C4H8N2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000261","gaseous; pentan-2-one:IUPAC; C5H10O:molecular_formula","CCCC(C)=O","C5H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000265","gaseous; ethyl acetate:IUPAC; C4H8O2:molecular_formula","CCOC(C)=O","C4H8O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000272","gaseous; 3-methylbutan-1-ol:IUPAC; C5H12O:molecular_formula","CC(C)CCO","C5H12O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000279","gaseous; butane-2,3-dione:IUPAC; C4H6O2:molecular_formula","CC(=O)C(C)=O","C4H6O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000283","gaseous; oxamide:IUPAC; C2H4N2O2:molecular_formula","NC(=O)C(N)=O","C2H4N2O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000290","gaseous; 1,1-dimethylurea:IUPAC; C3H8N2O:molecular_formula","CN(C)C(N)=O","C3H8N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000297","gaseous; 1-methylcyclobutan-1-ol:IUPAC; C5H10O:molecular_formula","CC1(O)CCC1","C5H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000301","gaseous; 1,1,2-trimethylcyclopropane:IUPAC; C6H12:molecular_formula","CC1CC1(C)C","C6H12","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000306","gaseous; 3-methylcyclobutan-1-one:IUPAC; C5H8O:molecular_formula","CC1CC(=O)C1","C5H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000309","gaseous; 1-methylazetidin-3-one:IUPAC; C4H7NO:molecular_formula","CN1CC(=O)C1","C4H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000318","gaseous; 3-methyl-1-azabicyclo[1.1.1]pentane:IUPAC; C5H9N:molecular_formula","CC12CN(C1)C2","C5H9N","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000321","gaseous; penta-1,4-diyn-3-one:IUPAC; C5H2O:molecular_formula","O=C(C#C)C#C","C5H2O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000327","gaseous; 3-methylpenta-1,4-diyne:IUPAC; C6H6:molecular_formula","CC(C#C)C#C","C6H6","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000334","gaseous; 2-hydroxypropanedinitrile:IUPAC; C3H2N2O:molecular_formula","OC(C#N)C#N","C3H2N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000339","gaseous; 2-methylpropanedial:IUPAC; C4H6O2:molecular_formula","CC(C=O)C=O","C4H6O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000345","gaseous; pent-1-yn-3-one:IUPAC; C5H6O:molecular_formula","CCC(=O)C#C","C5H6O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000352","gaseous; 2-hydroxyacetyl cyanide:IUPAC; C3H3NO2:molecular_formula","OCC(=O)C#N","C3H3NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000355","gaseous; N-methyl-2-oxoacetamide:IUPAC; C3H5NO2:molecular_formula","CNC(=O)C=O","C3H5NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000363","gaseous; 1,3-dimethylurea:IUPAC; C3H8N2O:molecular_formula","CNC(=O)NC","C3H8N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000370","gaseous; 3-hydroxy-2-methylpropanenitrile:IUPAC; C4H7NO:molecular_formula","CC(CO)C#N","C4H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000373","gaseous; 2-aminobutanenitrile:IUPAC; C4H8N2:molecular_formula","CCC(N)C#N","C4H8N2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000382","gaseous; but-3-yne-1,2-diol:IUPAC; C4H6O2:molecular_formula","OCC(O)C#C","C4H6O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000388","gaseous; 2-methoxypropanal:IUPAC; C4H8O2:molecular_formula","COC(C)C=O","C4H8O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000391","gaseous; 3-methylpentane:IUPAC; C6H14:molecular_formula","CCC(C)CC","C6H14","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000398","gaseous; 1-ethynyl-1-methylcyclopropane:IUPAC; C6H8:molecular_formula","CC1(CC1)C#C","C6H8","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000401","gaseous; Not available:IUPAC; Not available:molecular_formula","CC1(CN1)C#N","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000407","gaseous; 1-methylcyclopropane-1-carbaldehyde:IUPAC; C5H8O:molecular_formula","CC1(CC1)C=O","C5H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000416","gaseous; 1-ethylcyclopropan-1-ol:IUPAC; C5H10O:molecular_formula","CCC1(O)CC1","C5H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000419","gaseous; 2-methylcyclobutan-1-one:IUPAC; C5H8O:molecular_formula","CC1CCC1=O","C5H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000425","gaseous; 1-methylazetidin-2-one:IUPAC; C4H7NO:molecular_formula","CN1CCC1=O","C4H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000434","gaseous; 2,3-dimethyloxetane:IUPAC; C5H10O:molecular_formula","CC1COC1C","C5H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000437","gaseous; 4H-imidazol-5-amine:IUPAC; C3H5N3:molecular_formula","N=C1CN=CN1","C3H5N3","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000443","gaseous; cyclopent-2-en-1-one:IUPAC; C5H6O:molecular_formula","O=C1CCC=C1","C5H6O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000446","gaseous; 1,3-dioxolan-4-imine:IUPAC; C3H5NO2:molecular_formula","N=C1COCO1","C3H5NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000453","gaseous; imidazolidin-2-one:IUPAC; C3H6N2O:molecular_formula","O=C1NCCN1","C3H6N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000462","gaseous; 3-methylcyclopentene:IUPAC; C6H10:molecular_formula","CC1CCC=C1","C6H10","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000464","gaseous; 2-methyl-2,5-dihydrofuran:IUPAC; C5H8O:molecular_formula","CC1OCC=C1","C5H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000471","gaseous; cyclopentanol:IUPAC; C5H10O:molecular_formula","OC1CCCC1","C5H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000475","gaseous; 1,2,3-trimethylaziridine:IUPAC; C5H11N:molecular_formula","CC1C(C)N1C","C5H11N","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000482","gaseous; bicyclo[2.1.0]pentan-1-ol:IUPAC; C5H8O:molecular_formula","OC12CC1CC2","C5H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000490","gaseous; penta-2,4-diynal:IUPAC; C5H2O:molecular_formula","O=CC#CC#C","C5H2O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000493","gaseous; prop-2-ynyl methanimidate:IUPAC; C4H5NO:molecular_formula","N=COCC#C","C4H5NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000501","gaseous; Not available:IUPAC; Not available:molecular_formula","N=COCC=O","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000508","gaseous; pent-3-ynal:IUPAC; C5H6O:molecular_formula","CC#CCC=O","C5H6O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000511","gaseous; hexa-1,3-diyne:IUPAC; C6H6:molecular_formula","CCC#CC#C","C6H6","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000519","gaseous; but-2-yne-1,4-diol:IUPAC; C4H6O2:molecular_formula","OCC#CCO","C4H6O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000526","gaseous; pentanenitrile:IUPAC; C5H9N:molecular_formula","CCCCC#N","C5H9N","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000527","gaseous; 2-(ethylamino)acetonitrile:IUPAC; C4H8N2:molecular_formula","CCNCC#N","C4H8N2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000537","gaseous; 2-ethoxyacetaldehyde:IUPAC; C4H8O2:molecular_formula","CCOCC=O","C4H8O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000538","gaseous; 3-methoxypropanal:IUPAC; C4H8O2:molecular_formula","COCCC=O","C4H8O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000545","gaseous; 1-methoxybutane:IUPAC; C5H12O:molecular_formula","CCCCOC","C5H12O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000554","gaseous; cyclobutanecarbonitrile:IUPAC; C5H7N:molecular_formula","N#CC1CCC1","C5H7N","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000556","gaseous; oxetane-2-carbonitrile:IUPAC; C4H5NO:molecular_formula","N#CC1CCO1","C4H5NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000563","gaseous; ethylcyclobutane:IUPAC; C6H12:molecular_formula","CCC1CCC1","C6H12","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000572","gaseous; 2-prop-2-ynyloxirane:IUPAC; C5H6O:molecular_formula","C#CCC1CO1","C5H6O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000575","gaseous; 2-(aziridin-2-yl)acetonitrile:IUPAC; C4H6N2:molecular_formula","N#CCC1CN1","C4H6N2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000581","gaseous; 2-(oxiran-2-yl)acetaldehyde:IUPAC; C4H6O2:molecular_formula","O=CCC1CO1","C4H6O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000584","gaseous; cyclopropyl formate:IUPAC; C4H6O2:molecular_formula","O=COC1CC1","C4H6O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000591","gaseous; ethoxycyclopropane:IUPAC; C5H10O:molecular_formula","CCOC1CC1","C5H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000599","gaseous; 2-methylcyclopropane-1-carbonitrile:IUPAC; C5H7N:molecular_formula","CC1CC1C#N","C5H7N","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000606","gaseous; 2-ethynylcyclopropan-1-ol:IUPAC; C5H6O:molecular_formula","OC1CC1C#C","C5H6O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000609","gaseous; 2-methylaziridine-1-carbaldehyde:IUPAC; C4H7NO:molecular_formula","CC1CN1C=O","C4H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000617","gaseous; 1-ethyl-2-methylcyclopropane:IUPAC; C6H12:molecular_formula","CCC1CC1C","C6H12","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000618","gaseous; 2-ethylcyclopropan-1-ol:IUPAC; C5H10O:molecular_formula","CCC1CC1O","C5H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000627","gaseous; 1-(aziridin-2-yl)ethanone:IUPAC; C4H7NO:molecular_formula","CC(=O)C1CN1","C4H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000630","gaseous; cyclopropanecarboxamide:IUPAC; C4H7NO:molecular_formula","NC(=O)C1CC1","C4H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000637","gaseous; 1-cyclopropylethanol:IUPAC; C5H10O:molecular_formula","CC(O)C1CC1","C5H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000645","gaseous; 1,5-dioxaspiro[2.3]hexane:IUPAC; C4H6O2:molecular_formula","C1OC11COC1","C4H6O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000652","gaseous; 4-methyl-2-oxabicyclo[1.1.1]pentane:IUPAC; C5H8O:molecular_formula","CC1C2CC1O2","C5H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000655","gaseous; 3,6-dihydro-2H-pyran:IUPAC; C5H8O:molecular_formula","C1CC=CCO1","C5H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000663","gaseous; 2-oxabicyclo[2.2.0]hexane:IUPAC; C5H8O:molecular_formula","C1CC2OCC12","C5H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000664","gaseous; 2,5-dioxabicyclo[2.2.0]hexane:IUPAC; C4H6O2:molecular_formula","C1OC2COC12","C4H6O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000673","gaseous; bicyclo[3.1.0]hexane:IUPAC; C6H10:molecular_formula","C1C2CCCC12","C6H10","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000675","gaseous; 3-oxabicyclo[3.1.0]hexane:IUPAC; C5H8O:molecular_formula","C1C2COCC12","C5H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000682","gaseous; Not available:IUPAC; Not available:molecular_formula","O=C1CC2CN12","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000691","gaseous; bicyclo[2.1.0]pentan-2-ol:IUPAC; C5H8O:molecular_formula","OC1CC2CC12","C5H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000693","gaseous; 5-oxabicyclo[2.1.0]pentan-2-ol:IUPAC; C4H6O2:molecular_formula","OC1CC2OC12","C4H6O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000700","gaseous; Not available:IUPAC; Not available:molecular_formula","O1C2C3OC2C13","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000709","gaseous; Not available:IUPAC; Not available:molecular_formula","C1C2C1C1OC21","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000711","gaseous; 3,6-diazatricyclo[3.1.0.02,4]hexane:IUPAC; C4H6N2:molecular_formula","N1C2C1C1NC21","C4H6N2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000718","gaseous; Not available:IUPAC; Not available:molecular_formula","C1C2C3OC1C23","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000725","gaseous; tetrazine:IUPAC; C2H2N4:molecular_formula","C1=NN=NN=C1","C2H2N4","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000728","gaseous; 4-methyl-2H-triazole:IUPAC; C3H5N3:molecular_formula","CC1=CN=NN1","C3H5N3","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000735","gaseous; 5-methyl-1,2,4-oxadiazole:IUPAC; C3H4N2O:molecular_formula","CC1=NC=NO1","C3H4N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000743","gaseous; 4-methyl-1,2,3,5-oxatriazole:IUPAC; C2H3N3O:molecular_formula","CC1=NON=N1","C2H3N3O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000746","gaseous; 1-methyl-1,2,4-triazole:IUPAC; C3H5N3:molecular_formula","CN1C=NC=N1","C3H5N3","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000753","gaseous; 2H-tetrazol-5-amine:IUPAC; CH3N5:molecular_formula","N=C1NN=NN1","CH3N5","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000755","gaseous; Not available:IUPAC; Not available:molecular_formula","N=C1ON=NO1","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000764","gaseous; 1H-1,2,4-triazol-5-amine:IUPAC; C2H4N4:molecular_formula","NC1=NC=NN1","C2H4N4","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000771","gaseous; 1,2,4-oxadiazol-3-amine:IUPAC; C2H3N3O:molecular_formula","NC1=NOC=N1","C2H3N3O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000773","gaseous; 1,2,3,5-oxatriazol-4-amine:IUPAC; CH2N4O:molecular_formula","NC1=NON=N1","CH2N4O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000782","gaseous; 1,2-dihydrotriazol-5-one:IUPAC; C2H3N3O:molecular_formula","OC1=CNN=N1","C2H3N3O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000789","gaseous; 1,2,4-oxadiazol-3-one:IUPAC; C2H2N2O2:molecular_formula","OC1=NOC=N1","C2H2N2O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000791","gaseous; N-pent-3-yn-2-ylidenehydroxylamine:IUPAC; C5H7NO:molecular_formula","CC#CC(C)=NO","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000801","gaseous; 3-hydroxyiminobutan-2-ol:IUPAC; C4H9NO2:molecular_formula","CC(O)C(C)=NO","C4H9NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000802","gaseous; N-(3-methylcyclobutylidene)hydroxylamine:IUPAC; C5H9NO:molecular_formula","CC1CC(C1)=NO","C5H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000810","gaseous; N-(2-methylcyclobutylidene)hydroxylamine:IUPAC; C5H9NO:molecular_formula","CC1CCC1=NO","C5H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000817","gaseous; N-cyclopentylidenehydroxylamine:IUPAC; C5H9NO:molecular_formula","ON=C1CCCC1","C5H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000820","gaseous; Not available:IUPAC; Not available:molecular_formula","CC(=NO)C1CN1","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000829","gaseous; 2,2,2-trifluoroethanamine:IUPAC; C2H4F3N:molecular_formula","NCC(F)(F)F","C2H4F3N","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000835","gaseous; 5-methylfuran-3-amine:IUPAC; C5H7NO:molecular_formula","CC1=CC(N)=CO1","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000838","gaseous; 4-methyl-1H-pyrrol-2-amine:IUPAC; C5H8N2:molecular_formula","CC1=CNC(N)=C1","C5H8N2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000845","gaseous; 2,4-dimethyl-1,3-oxazole:IUPAC; C5H7NO:molecular_formula","CC1=NC(C)=CO1","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000848","gaseous; 2-methyl-1,3-oxazol-4-ol:IUPAC; C4H5NO2:molecular_formula","CC1=NC(O)=CO1","C4H5NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000856","gaseous; 1,3-oxazole-2,4-diamine:IUPAC; C3H5N3O:molecular_formula","NC1=NC(N)=CO1","C3H5N3O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000863","gaseous; 5-methyl-1H-pyrrol-2-amine:IUPAC; C5H8N2:molecular_formula","CC1=CC=C(N)N1","C5H8N2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000866","gaseous; 2,5-dimethyl-1,3-oxazole:IUPAC; C5H7NO:molecular_formula","CC1=CN=C(C)O1","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000872","gaseous; 1H-pyrrole-2,5-diamine:IUPAC; C4H7N3:molecular_formula","NC1=CC=C(N)N1","C4H7N3","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000881","gaseous; 5-methyl-1,3-oxazol-2-amine:IUPAC; C4H6N2O:molecular_formula","CC1=CNC(=N)O1","C4H6N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000884","gaseous; 4-methyl-1,3-oxazol-2-amine:IUPAC; C4H6N2O:molecular_formula","CC1=COC(=N)N1","C4H6N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000891","gaseous; Not available:IUPAC; Not available:molecular_formula","NC1=COC(=N)O1","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000893","gaseous; 4-amino-1,3-dioxol-2-one:IUPAC; C3H3NO3:molecular_formula","NC1=COC(=O)O1","C3H3NO3","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000902","gaseous; 1-methylpyrrol-3-ol:IUPAC; C5H7NO:molecular_formula","CN1C=CC(O)=C1","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000909","gaseous; 1H-pyridin-4-one:IUPAC; C5H5NO:molecular_formula","O=C1C=CNC=C1","C5H5NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000915","gaseous; pyran-2-imine:IUPAC; C5H5NO:molecular_formula","N=C1OC=CC=C1","C5H5NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000918","gaseous; Not available:IUPAC; Not available:molecular_formula","N=C1OC=NC=C1","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000927","gaseous; 1,4-oxazin-2-one:IUPAC; C4H3NO2:molecular_formula","O=C1OC=CN=C1","C4H3NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000928","gaseous; 1,3-oxazin-6-one:IUPAC; C4H3NO2:molecular_formula","O=C1OC=NC=C1","C4H3NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000936","gaseous; 2-methylpyrimidine:IUPAC; C5H6N2:molecular_formula","CC1=NC=CC=N1","C5H6N2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000939","gaseous; 2-methyl-1,3,5-triazine:IUPAC; C4H5N3:molecular_formula","CC1=NC=NC=N1","C4H5N3","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000946","gaseous; pyrazin-2-amine:IUPAC; C4H5N3:molecular_formula","NC1=NC=CN=C1","C4H5N3","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000954","gaseous; 1H-pyridin-2-one:IUPAC; C5H5NO:molecular_formula","OC1=NC=CC=C1","C5H5NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000957","gaseous; 1H-pyrimidin-6-one:IUPAC; C4H4N2O:molecular_formula","OC1=NC=NC=C1","C4H4N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000964","gaseous; 2-methylfuran-3-amine:IUPAC; C5H7NO:molecular_formula","CC1=C(N)C=CO1","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000971","gaseous; 5-methyl-1H-imidazol-4-ol:IUPAC; C4H6N2O:molecular_formula","CC1=C(O)N=CN1","C4H6N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000975","gaseous; furan-2,3-diamine:IUPAC; C4H6N2O:molecular_formula","NC1=C(N)C=CO1","C4H6N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000982","gaseous; 5-amino-1H-imidazol-4-ol:IUPAC; C3H5N3O:molecular_formula","NC1=C(O)NC=N1","C3H5N3O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000989","gaseous; 3,4-dimethylfuran:IUPAC; C6H8O:molecular_formula","CC1=COC=C1C","C6H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_000993","gaseous; furan-3,4-diamine:IUPAC; C4H6N2O:molecular_formula","NC1=COC=C1N","C4H6N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001000","gaseous; 1,5-dimethylimidazole:IUPAC; C5H8N2:molecular_formula","CN1C=NC=C1C","C5H8N2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001003","gaseous; 3-methyl-1,3-oxazol-2-imine:IUPAC; C4H6N2O:molecular_formula","CN1C=COC1=N","C4H6N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001009","gaseous; 2-ethynyl-1H-imidazole:IUPAC; C5H4N2:molecular_formula","C#CC1=NC=CN1","C5H4N2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001018","gaseous; 5-ethynyl-1H-imidazole:IUPAC; C5H4N2:molecular_formula","C#CC1=CNC=N1","C5H4N2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001021","gaseous; 1H-pyrrole-3-carbonitrile:IUPAC; C5H4N2:molecular_formula","N#CC1=CNC=C1","C5H4N2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001027","gaseous; 1H-imidazole-5-carbaldehyde:IUPAC; C4H4N2O:molecular_formula","O=CC1=CN=CN1","C4H4N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001030","gaseous; 1,3-oxazole-2-carbaldehyde:IUPAC; C4H3NO2:molecular_formula","O=CC1=NC=CO1","C4H3NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001037","gaseous; N-methyl-1,3-oxazol-2-amine:IUPAC; C4H6N2O:molecular_formula","CN=C1NC=CO1","C4H6N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001046","gaseous; N-methyl-1,3-oxazol-5-amine:IUPAC; C4H6N2O:molecular_formula","CNC1=CN=CO1","C4H6N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001051","gaseous; 5-methoxy-1,3-oxazole:IUPAC; C4H5NO2:molecular_formula","COC1=CN=CO1","C4H5NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001055","gaseous; 1H-pyrrol-2-ylmethanol:IUPAC; C5H7NO:molecular_formula","OCC1=CC=CN1","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001064","gaseous; 4-ethyl-1,3-oxazole:IUPAC; C5H7NO:molecular_formula","CCC1=COC=N1","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001069","gaseous; 3-methoxy-1H-pyrrole:IUPAC; C5H7NO:molecular_formula","COC1=CNC=C1","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001073","gaseous; 1H-pyrrol-3-ylmethanol:IUPAC; C5H7NO:molecular_formula","OCC1=CNC=C1","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001076","gaseous; 1,3-oxazol-4-ylmethanol:IUPAC; C4H5NO2:molecular_formula","OCC1=COC=N1","C4H5NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001083","gaseous; 2-methylpent-3-yn-2-ol:IUPAC; C6H10O:molecular_formula","CC#CC(C)(C)O","C6H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001091","gaseous; 3-hydroxy-3-methylbutanal:IUPAC; C5H10O2:molecular_formula","CC(C)(O)CC=O","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001094","gaseous; 2,2-dimethylpentane:IUPAC; C7H16:molecular_formula","CCCC(C)(C)C","C7H16","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001101","gaseous; 2,2-dimethylpropanamide:IUPAC; C5H11NO:molecular_formula","CC(C)(C)C(N)=O","C5H11NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001107","gaseous; 2-methylbutane-2,3-diol:IUPAC; C5H12O2:molecular_formula","CC(O)C(C)(C)O","C5H12O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001110","gaseous; ethanimidoyl acetate:IUPAC; C4H7NO2:molecular_formula","CC(=N)OC(C)=O","C4H7NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001119","gaseous; carbamoylurea:IUPAC; C2H5N3O2:molecular_formula","NC(=O)NC(N)=O","C2H5N3O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001125","gaseous; propan-2-yl carbamate:IUPAC; C4H9NO2:molecular_formula","CC(C)OC(N)=O","C4H9NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001128","gaseous; 3-hydroxybutanamide:IUPAC; C4H9NO2:molecular_formula","CC(O)CC(N)=O","C4H9NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001137","gaseous; 4,4-dimethyloxetan-2-one:IUPAC; C5H8O2:molecular_formula","CC1(C)CC(=O)O1","C5H8O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001140","gaseous; 1-methylcyclobutane-1,3-diol:IUPAC; C5H10O2:molecular_formula","CC1(O)CC(O)C1","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001145","gaseous; 1,1,2,2-tetramethylcyclopropane:IUPAC; C7H14:molecular_formula","CC1(C)CC1(C)C","C7H14","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001155","gaseous; 2,2-dimethylpropanedinitrile:IUPAC; C5H6N2:molecular_formula","CC(C)(C#N)C#N","C5H6N2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001156","gaseous; Not available:IUPAC; Not available:molecular_formula","CC(N)(C#C)C#N","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001163","gaseous; 2-hydroxy-2-methylbut-3-ynal:IUPAC; C5H6O2:molecular_formula","CC(O)(C=O)C#C","C5H6O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001167","gaseous; 2,2-dimethylbut-3-yn-1-ol:IUPAC; C6H10O:molecular_formula","CC(C)(CO)C#C","C6H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001174","gaseous; 3,3-dimethylpent-1-yne:IUPAC; C7H12:molecular_formula","CCC(C)(C)C#C","C7H12","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001183","gaseous; 2,3-dihydroxy-2-methylpropanal:IUPAC; C4H8O3:molecular_formula","CC(O)(CO)C=O","C4H8O3","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001187","gaseous; 2,2-dimethylpropane-1,3-diol:IUPAC; C5H12O2:molecular_formula","CC(C)(CO)CO","C5H12O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001192","gaseous; 3-methylpentan-3-ol:IUPAC; C6H14O:molecular_formula","CCC(C)(O)CC","C6H14O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001201","gaseous; penta-2,4-diynamide:IUPAC; C5H3NO:molecular_formula","NC(=O)C#CC#C","C5H3NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001206","gaseous; Not available:IUPAC; Not available:molecular_formula","CC(=N)OCC#N","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001210","gaseous; N-(cyanomethyl)acetamide:IUPAC; C4H6N2O:molecular_formula","CC(=O)NCC#N","C4H6N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001213","gaseous; pent-4-ynamide:IUPAC; C5H7NO:molecular_formula","NC(=O)CCC#C","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001219","gaseous; 2-oxoethyl ethanimidate:IUPAC; C4H7NO2:molecular_formula","CC(=N)OCC=O","C4H7NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001229","gaseous; (2-amino-2-oxoethyl) formate:IUPAC; C3H5NO3:molecular_formula","NC(=O)COC=O","C3H5NO3","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001236","gaseous; 4-hydroxypent-2-ynenitrile:IUPAC; C5H5NO:molecular_formula","CC(O)C#CC#N","C5H5NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001239","gaseous; 5-methylhex-1-yne:IUPAC; C7H12:molecular_formula","CC(C)CCC#C","C7H12","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001244","gaseous; hex-5-yn-2-ol:IUPAC; C6H10O:molecular_formula","CC(O)CCC#C","C6H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001248","gaseous; N-(2-methylpropyl)formamide:IUPAC; C5H11NO:molecular_formula","CC(C)CNC=O","C5H11NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001257","gaseous; methyliminomethyl acetate:IUPAC; C4H7NO2:molecular_formula","CN=COC(C)=O","C4H7NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001262","gaseous; hex-3-yn-2-one:IUPAC; C6H8O:molecular_formula","CCC#CC(C)=O","C6H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001266","gaseous; 4-methylpent-2-yn-1-ol:IUPAC; C6H10O:molecular_formula","CC(C)C#CCO","C6H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001275","gaseous; hexan-2-one:IUPAC; C6H12O:molecular_formula","CCCCC(C)=O","C6H12O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001282","gaseous; 1-ethoxypropan-2-one:IUPAC; C5H10O2:molecular_formula","CCOCC(C)=O","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001287","gaseous; 4-hydroxybutanamide:IUPAC; C4H9NO2:molecular_formula","NC(=O)CCCO","C4H9NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001293","gaseous; pentane-1,4-diol:IUPAC; C5H12O2:molecular_formula","CC(O)CCCO","C5H12O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001294","gaseous; 2-methylhexane:IUPAC; C7H16:molecular_formula","CCCCC(C)C","C7H16","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001300","gaseous; 4-methoxybutan-2-ol:IUPAC; C5H12O2:molecular_formula","COCCC(C)O","C5H12O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001305","gaseous; 2,2-dimethylazetidin-3-one:IUPAC; C5H9NO:molecular_formula","CC1(C)NCC1=O","C5H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001312","gaseous; 2,2-dimethylcyclobutan-1-ol:IUPAC; C6H12O:molecular_formula","CC1(C)CCC1O","C6H12O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001318","gaseous; 2,3,3-trimethyloxetane:IUPAC; C6H12O:molecular_formula","CC1OCC1(C)C","C6H12O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001327","gaseous; Not available:IUPAC; Not available:molecular_formula","CC1(O)CC1C#N","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001330","gaseous; 3,3-dimethylaziridine-2-carbaldehyde:IUPAC; C5H9NO:molecular_formula","CC1(C)NC1C=O","C5H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001339","gaseous; 3-ethyl-2,2-dimethyloxirane:IUPAC; C6H12O:molecular_formula","CCC1OC1(C)C","C6H12O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001343","gaseous; 4,4-dimethylcyclopentene:IUPAC; C7H12:molecular_formula","CC1(C)CC=CC1","C7H12","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001348","gaseous; 5,5-dimethyl-2H-furan:IUPAC; C6H10O:molecular_formula","CC1(C)OCC=C1","C6H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001355","gaseous; 1-methylcyclopentan-1-ol:IUPAC; C6H12O:molecular_formula","CC1(O)CCCC1","C6H12O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001361","gaseous; 2,2,3-trimethylcyclopropan-1-ol:IUPAC; C6H12O:molecular_formula","CC1C(O)C1(C)C","C6H12O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001366","gaseous; 3-oxopent-4-ynenitrile:IUPAC; C5H3NO:molecular_formula","O=C(CC#N)C#C","C5H3NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001373","gaseous; Not available:IUPAC; Not available:molecular_formula","N=CNC(=N)C#N","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001376","gaseous; Not available:IUPAC; Not available:molecular_formula","N=COC(=O)C#N","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001380","gaseous; Not available:IUPAC; Not available:molecular_formula","N=CNC(=N)C=O","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001385","gaseous; but-2-ynoyl cyanide:IUPAC; C5H3NO:molecular_formula","CC#CC(=O)C#N","C5H3NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001394","gaseous; 3-methylhexa-1,5-diyne:IUPAC; C7H8:molecular_formula","CC(CC#C)C#C","C7H8","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001399","gaseous; Not available:IUPAC; Not available:molecular_formula","NC(CC#N)C#C","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001403","gaseous; 3-hydroxypent-4-ynenitrile:IUPAC; C5H5NO:molecular_formula","OC(CC#N)C#C","C5H5NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001412","gaseous; 2-methyl-4-oxobutanenitrile:IUPAC; C5H7NO:molecular_formula","CC(CC=O)C#N","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001419","gaseous; Not available:IUPAC; Not available:molecular_formula","OC(CC=O)C#C","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001423","gaseous; Not available:IUPAC; Not available:molecular_formula","CC(OC=N)C=O","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001428","gaseous; (C,N-dimethylcarbonimidoyl) formate:IUPAC; C4H7NO2:molecular_formula","CN=C(C)OC=O","C4H7NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001431","gaseous; Not available:IUPAC; Not available:molecular_formula","CC#CC(=O)CO","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001441","gaseous; 1-hydroxypent-4-yn-2-one:IUPAC; C5H6O2:molecular_formula","OCC(=O)CC#C","C5H6O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001446","gaseous; N-formylpropanamide:IUPAC; C4H7NO2:molecular_formula","CCC(=O)NC=O","C4H7NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001449","gaseous; 1-methanimidoyl-3-methylurea:IUPAC; C3H7N3O:molecular_formula","CNC(=O)NC=N","C3H7N3O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001454","gaseous; methyl N-methanimidoylcarbamate:IUPAC; C3H6N2O2:molecular_formula","COC(=O)NC=N","C3H6N2O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001465","gaseous; 4-methylhex-2-yne:IUPAC; C7H12:molecular_formula","CCC(C)C#CC","C7H12","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001468","gaseous; 2-methylpent-4-yn-1-ol:IUPAC; C6H10O:molecular_formula","CC(CO)CC#C","C6H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001475","gaseous; 4-methoxypent-1-yne:IUPAC; C6H10O:molecular_formula","COC(C)CC#C","C6H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001480","gaseous; N-(1-hydroxypropan-2-yl)formamide:IUPAC; C4H9NO2:molecular_formula","CC(CO)NC=O","C4H9NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001486","gaseous; 3-hydroxypentanal:IUPAC; C5H10O2:molecular_formula","CCC(O)CC=O","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001493","gaseous; Not available:IUPAC; Not available:molecular_formula","CCNC(=N)C#N","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001498","gaseous; ethyl cyanoformate:IUPAC; C4H5NO2:molecular_formula","CCOC(=O)C#N","C4H5NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001504","gaseous; 2-oxopentanal:IUPAC; C5H8O2:molecular_formula","CCCC(=O)C=O","C5H8O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001511","gaseous; 1-hydroxypentan-3-one:IUPAC; C5H10O2:molecular_formula","CCC(=O)CCO","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001515","gaseous; N-methylbutanamide:IUPAC; C5H11NO:molecular_formula","CCCC(=O)NC","C5H11NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001519","gaseous; 1-ethyl-3-methylurea:IUPAC; C4H10N2O:molecular_formula","CCNC(=O)NC","C4H10N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001524","gaseous; ethyl propanoate:IUPAC; C5H10O2:molecular_formula","CCOC(=O)CC","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001533","gaseous; methyl 2-methoxyethanimidate:IUPAC; C4H9NO2:molecular_formula","COCC(=N)OC","C4H9NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001537","gaseous; 3-methylpent-4-yn-1-ol:IUPAC; C6H10O:molecular_formula","CC(CCO)C#C","C6H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001542","gaseous; hex-1-yn-3-ol:IUPAC; C6H10O:molecular_formula","CCCC(O)C#C","C6H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001549","gaseous; 3-methoxy-2-methylpropanenitrile:IUPAC; C5H9NO:molecular_formula","COCC(C)C#N","C5H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001558","gaseous; 2-hydroxypentanal:IUPAC; C5H10O2:molecular_formula","CCCC(O)C=O","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001561","gaseous; N-(2-hydroxyethyl)-N-methylformamide:IUPAC; C4H9NO2:molecular_formula","CN(CCO)C=O","C4H9NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001567","gaseous; 1-methoxy-2-methylbutane:IUPAC; C6H14O:molecular_formula","CCC(C)COC","C6H14O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001570","gaseous; 3-methylhexane:IUPAC; C7H16:molecular_formula","CCCC(C)CC","C7H16","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001579","gaseous; 1,2-dimethoxypropane:IUPAC; C5H12O2:molecular_formula","COCC(C)OC","C5H12O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001585","gaseous; Not available:IUPAC; Not available:molecular_formula","NC(=N)C(=O)C#N","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001588","gaseous; 2,3-dioxopropanimidamide:IUPAC; C3H4N2O2:molecular_formula","NC(=N)C(=O)C=O","C3H4N2O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001593","gaseous; 2-methylbut-3-ynamide:IUPAC; C5H7NO:molecular_formula","CC(C#C)C(N)=O","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001603","gaseous; 2-methylpropanoyl cyanide:IUPAC; C5H7NO:molecular_formula","CC(C)C(=O)C#N","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001606","gaseous; 1-cyano-N,N-dimethylmethanimidamide:IUPAC; C4H7N3:molecular_formula","CN(C)C(=N)C#N","C4H7N3","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001613","gaseous; 2-(dimethylamino)propanenitrile:IUPAC; C5H10N2:molecular_formula","CC(C#N)N(C)C","C5H10N2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001618","gaseous; 2-hydroxy-3-methylbutanenitrile:IUPAC; C5H9NO:molecular_formula","CC(C)C(O)C#N","C5H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001625","gaseous; 2,3-dimethylbutanal:IUPAC; C6H12O:molecular_formula","CC(C)C(C)C=O","C6H12O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001632","gaseous; 2-methyl-3-oxopropanamide:IUPAC; C4H7NO2:molecular_formula","CC(C=O)C(N)=O","C4H7NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001636","gaseous; N-formyl-N-methylacetamide:IUPAC; C4H7NO2:molecular_formula","CN(C=O)C(C)=O","C4H7NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001641","gaseous; 2-amino-2-methyliminoacetamide:IUPAC; C3H7N3O:molecular_formula","CN=C(N)C(N)=O","C3H7N3O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001650","gaseous; N'-methyloxamide:IUPAC; C3H6N2O2:molecular_formula","CNC(=O)C(N)=O","C3H6N2O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001653","gaseous; methyl 2-amino-2-oxoacetate:IUPAC; C3H5NO3:molecular_formula","COC(=O)C(N)=O","C3H5NO3","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001661","gaseous; 2-hydroxy-N,N-dimethylacetamide:IUPAC; C4H9NO2:molecular_formula","CN(C)C(=O)CO","C4H9NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001662","gaseous; N,2-dimethylpropanamide:IUPAC; C5H11NO:molecular_formula","CNC(=O)C(C)C","C5H11NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001669","gaseous; 3,4-dihydroxybutan-2-one:IUPAC; C4H8O3:molecular_formula","CC(=O)C(O)CO","C4H8O3","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001674","gaseous; 2-methylbutanamide:IUPAC; C5H11NO:molecular_formula","CCC(C)C(N)=O","C5H11NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001680","gaseous; 2-(methylazaniumyl)propanoate:IUPAC; C4H9NO2:molecular_formula","C[NH2+]C(C)C([O-])=O","C4H9NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001687","gaseous; 2,3-dimethylbutan-1-ol:IUPAC; C6H14O:molecular_formula","CC(C)C(C)CO","C6H14O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001696","gaseous; 3-methoxybutan-2-ol:IUPAC; C5H12O2:molecular_formula","COC(C)C(C)O","C5H12O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001698","gaseous; 1-methylcyclobutane-1-carbonitrile:IUPAC; C6H9N:molecular_formula","CC1(CCC1)C#N","C6H9N","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001705","gaseous; 3-aminoazetidine-3-carbonitrile:IUPAC; C4H7N3:molecular_formula","NC1(CNC1)C#N","C4H7N3","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001708","gaseous; 1-hydroxycyclobutane-1-carbonitrile:IUPAC; C5H7NO:molecular_formula","OC1(CCC1)C#N","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001717","gaseous; (1-methylcyclobutyl)methanol:IUPAC; C6H12O:molecular_formula","CC1(CO)CCC1","C6H12O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001723","gaseous; 1-ethylcyclobutan-1-ol:IUPAC; C6H12O:molecular_formula","CCC1(O)CCC1","C6H12O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001726","gaseous; 3-methoxy-3-methyloxetane:IUPAC; C5H10O2:molecular_formula","COC1(C)COC1","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001735","gaseous; 2-methyl-2-prop-2-ynyloxirane:IUPAC; C6H8O:molecular_formula","CC1(CC#C)CO1","C6H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001741","gaseous; N-(1-methylcyclopropyl)formamide:IUPAC; C5H9NO:molecular_formula","CC1(CC1)NC=O","C5H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001742","gaseous; (1-methylcyclopropyl) formate:IUPAC; C5H8O2:molecular_formula","CC1(CC1)OC=O","C5H8O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001751","gaseous; 1-propylcyclopropan-1-ol:IUPAC; C6H12O:molecular_formula","CCCC1(O)CC1","C6H12O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001754","gaseous; Not available:IUPAC; Not available:molecular_formula","COCC1(C)CN1","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001760","gaseous; 1-ethynyl-1,2-dimethylcyclopropane:IUPAC; C7H10:molecular_formula","CC1CC1(C)C#C","C7H10","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001769","gaseous; 2-ethynyl-1,2-dimethylaziridine:IUPAC; C6H9N:molecular_formula","CN1CC1(C)C#C","C6H9N","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001772","gaseous; Not available:IUPAC; Not available:molecular_formula","NC1CC1(N)C#N","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001778","gaseous; 1-hydroxy-2-methylcyclopropane-1-carbaldehyde:IUPAC; C5H8O2:molecular_formula","CC1CC1(O)C=O","C5H8O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001787","gaseous; (2,3-dimethyloxiran-2-yl)methanol:IUPAC; C5H10O2:molecular_formula","CC1OC1(C)CO","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001788","gaseous; 1-ethyl-1,2-dimethylcyclopropane:IUPAC; C7H14:molecular_formula","CCC1(C)CC1C","C7H14","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001797","gaseous; 1-(hydroxymethyl)cyclopropane-1,2-diol:IUPAC; C4H8O3:molecular_formula","OCC1(O)CC1O","C4H8O3","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001799","gaseous; 1-(2-methylaziridin-2-yl)ethanone:IUPAC; C5H9NO:molecular_formula","CC(=O)C1(C)CN1","C5H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001806","gaseous; 1-azaniumylcyclopropane-1-carboxylate:IUPAC; C4H7NO2:molecular_formula","[NH3+]C1(CC1)C([O-])=O","C4H7NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001815","gaseous; 2-tert-butyloxirane:IUPAC; C6H12O:molecular_formula","CC(C)(C)C1CO1","C6H12O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001817","gaseous; 2-(aziridin-2-yl)propan-2-ol:IUPAC; C5H11NO:molecular_formula","CC(C)(O)C1CN1","C5H11NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001824","gaseous; 5-amino-3,4-dihydropyrrol-2-one:IUPAC; C4H6N2O:molecular_formula","N=C1CCC(=O)N1","C4H6N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001833","gaseous; cyclopentane-1,3-dione:IUPAC; C5H6O2:molecular_formula","O=C1CCC(=O)C1","C5H6O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001835","gaseous; pyrrolidine-2,4-dione:IUPAC; C4H5NO2:molecular_formula","O=C1CNC(=O)C1","C4H5NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001842","gaseous; 3-aminocyclopent-2-en-1-one:IUPAC; C5H7NO:molecular_formula","NC1=CC(=O)CC1","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001845","gaseous; 3-methylcyclopent-3-en-1-one:IUPAC; C6H8O:molecular_formula","CC1=CCC(=O)C1","C6H8O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001853","gaseous; 2-methyl-1,2-dihydropyrrol-5-one:IUPAC; C5H7NO:molecular_formula","CC1NC(=O)C=C1","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001860","gaseous; cyclopent-4-ene-1,3-diol:IUPAC; C5H8O2:molecular_formula","OC1CC(O)C=C1","C5H8O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001867","gaseous; 5-methylpyrrolidin-2-one:IUPAC; C5H9NO:molecular_formula","CC1CCC(=O)N1","C5H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001871","gaseous; 5-methyl-1,3-oxazolidin-2-one:IUPAC; C4H7NO2:molecular_formula","CC1CNC(=O)O1","C4H7NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001878","gaseous; 2-methyl-1,3-dioxolan-4-one:IUPAC; C4H6O3:molecular_formula","CC1OCC(=O)O1","C4H6O3","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001879","gaseous; 1-methylpyrrolidin-3-one:IUPAC; C5H9NO:molecular_formula","CN1CCC(=O)C1","C5H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001888","gaseous; 5-methyloxolan-3-ol:IUPAC; C5H10O2:molecular_formula","CC1CC(O)CO1","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001895","gaseous; Not available:IUPAC; Not available:molecular_formula","CC12CC(C1)C2O","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001897","gaseous; 1,2-dimethylbicyclo[1.1.1]pentane:IUPAC; C7H12:molecular_formula","CC1C2CC1(C)C2","C7H12","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001906","gaseous; Not available:IUPAC; Not available:molecular_formula","CC12CC1C(=O)C2","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001909","gaseous; Not available:IUPAC; Not available:molecular_formula","CC12CN1C(=O)C2","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001915","gaseous; Not available:IUPAC; Not available:molecular_formula","CC1CC2(C)OC12","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001924","gaseous; 1-methyl-2-oxabicyclo[2.1.1]hexane:IUPAC; C6H10O:molecular_formula","CC12CC(C1)CO2","C6H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001925","gaseous; 4-methyl-2-oxabicyclo[2.1.1]hexane:IUPAC; C6H10O:molecular_formula","CC12CC(C1)OC2","C6H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001933","gaseous; 1,4-dimethyl-5-azabicyclo[2.1.0]pentane:IUPAC; C6H11N:molecular_formula","CC12CCC1(C)N2","C6H11N","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001940","gaseous; 4-ethynylazetidin-2-one:IUPAC; C5H5NO:molecular_formula","O=C1CC(N1)C#C","C5H5NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001943","gaseous; Not available:IUPAC; Not available:molecular_formula","N=C1CC(O1)C=O","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001951","gaseous; Not available:IUPAC; Not available:molecular_formula","CC1CC(O1)C#C","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001958","gaseous; 3-methylazetidine-1-carbaldehyde:IUPAC; C5H9NO:molecular_formula","CC1CN(C1)C=O","C5H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001961","gaseous; Not available:IUPAC; Not available:molecular_formula","CN=C1CC(C)O1","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001969","gaseous; 3-(hydroxymethyl)cyclobutan-1-one:IUPAC; C5H8O2:molecular_formula","OCC1CC(=O)C1","C5H8O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001970","gaseous; 4-(hydroxymethyl)azetidin-2-one:IUPAC; C4H7NO2:molecular_formula","OCC1CC(=O)N1","C4H7NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001979","gaseous; 3-methoxy-1-methylazetidine:IUPAC; C5H11NO:molecular_formula","COC1CN(C)C1","C5H11NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001986","gaseous; N-cyclopropylacetamide:IUPAC; C5H9NO:molecular_formula","CC(=O)NC1CC1","C5H9NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001989","gaseous; 2-(aziridin-2-yl)acetamide:IUPAC; C4H8N2O:molecular_formula","NC(=O)CC1CN1","C4H8N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_001997","gaseous; 1-(2-methylpropyl)aziridine:IUPAC; C6H13N:molecular_formula","CC(C)CN1CC1","C6H13N","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002004","gaseous; Not available:IUPAC; Not available:molecular_formula","C#CC12CN(C1)C2","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002007","gaseous; Not available:IUPAC; Not available:molecular_formula","N#CC12CC(C1)O2","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002015","gaseous; 1-methoxybicyclo[1.1.1]pentane:IUPAC; C6H10O:molecular_formula","COC12CC(C1)C2","C6H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002016","gaseous; Not available:IUPAC; Not available:molecular_formula","COC12CN(C1)C2","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002025","gaseous; Not available:IUPAC; Not available:molecular_formula","O=C1CC2(CO2)C1","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002032","gaseous; Not available:IUPAC; Not available:molecular_formula","OC1CC2(CN2)C1","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002034","gaseous; 2,2-dimethylbicyclo[2.1.0]pentane:IUPAC; C7H12:molecular_formula","CC1(C)CC2CC12","C7H12","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002043","gaseous; 2,2-dimethylbicyclo[1.1.1]pentane:IUPAC; C7H12:molecular_formula","CC1(C)C2CC1C2","C7H12","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002045","gaseous; Not available:IUPAC; Not available:molecular_formula","CC1(O)C2CC1C2","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002052","gaseous; 2,5-dihydro-1H-pyridin-6-one:IUPAC; C5H7NO:molecular_formula","O=C1CC=CCN1","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002059","gaseous; 3,4-dihydro-1H-pyrimidin-2-one:IUPAC; C4H6N2O:molecular_formula","O=C1NCC=CN1","C4H6N2O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002062","gaseous; 2,6-dihydro-1H-pyridin-3-one:IUPAC; C5H7NO:molecular_formula","O=C1CNCC=C1","C5H7NO","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002069","gaseous; 1,4-dioxan-2-imine:IUPAC; C4H7NO2:molecular_formula","N=C1COCCO1","C4H7NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002077","gaseous; 1,3-dioxan-4-one:IUPAC; C4H6O3:molecular_formula","O=C1CCOCO1","C4H6O3","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002080","gaseous; morpholin-3-one:IUPAC; C4H7NO2:molecular_formula","O=C1COCCN1","C4H7NO2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002087","gaseous; 5-methyl-3,6-dihydro-2H-pyran:IUPAC; C6H10O:molecular_formula","CC1=CCCOC1","C6H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002096","gaseous; 3-methylcyclohexene:IUPAC; C7H12:molecular_formula","CC1CCCC=C1","C7H12","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002099","gaseous; 6-methyl-3,6-dihydro-2H-pyran:IUPAC; C6H10O:molecular_formula","CC1OCCC=C1","C6H10O","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002107","gaseous; 2-methyl-1,4-dioxane:IUPAC; C5H10O2:molecular_formula","CC1COCCO1","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002108","gaseous; 5-methyl-1,3-dioxane:IUPAC; C5H10O2:molecular_formula","CC1COCOC1","C5H10O2","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["dsgdb9nsd_002117","gaseous; Not available:IUPAC; Not available:molecular_formula","N=C1NCCC1=O","Not available","Gaussian","G09RevD.01","Not available","Not available","Not available","M062x","Not available","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning"]
["AA2*","Adsorbed acetic acid","Not available",null,"Gaussian 09, ASE","revision D.01, 3.17.0","H-BEA","Not available","Bronsted catalysts","M06L","Bronsted site","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement"]
["H2O-ACLM2*","Adsorbed water and acylium ion","Not available",null,"Gaussian 09, ASE","revision D.01, 3.17.0","H-BEA","Not available","Bronsted catalysts","M06L","Bronsted site","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement"]
["H2O-MF-ACLM2*","Adsorbed water, 2-methylfuran and acylium ion","Not available",null,"Gaussian 09, ASE","revision D.01, 3.17.0","H-BEA","Not available","Bronsted catalysts","M06L","Bronsted site","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement"]
["Wh4*","Adsorbed Wheland intermediate","Not available",null,"Gaussian 09, ASE","revision D.01, 3.17.0","H-BEA","Not available","Bronsted catalysts","M06L","Bronsted site","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement"]
["AMF5*","Adsorbed 2-acetyl-5-methylfuran","Not available",null,"Gaussian 09, ASE","revision D.01, 3.17.0","H-BEA","Not available","Bronsted catalysts","M06L","Bronsted site","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement"]
["V-(B)","Bulk HPW","Not available",null,"Gaussian 09, ASE","revision D.01, 3.17.0","HPW","Not available","Bronsted catalysts","M06L","Bronsted site","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement"]
["AA*","Adsorbed acetic acid","Not available",null,"Gaussian 09, ASE","revision D.01, 3.17.0","HPW","Not available","Bronsted catalysts","M06L","Bronsted site","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement"]
["AA-MF2*","Adsorbed acetic acid and 2-methylfuran (2nd orientation)","Not available",null,"Gaussian 09, ASE","revision D.01, 3.17.0","HPW","Not available","Bronsted catalysts","M06L","Bronsted site","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement"]
["T-MF-ACLX1*","Transition State after adsorbed 2-methylfuran and acyloxy","Not available",null,"Gaussian 09, ASE","revision D.01, 3.17.0","HPW","Not available","Bronsted catalysts","M06L","Bronsted site","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement"]
["AMF3*","Adsorbed 2-acetyl-5-methylfuran (2nd orientation)","Not available",null,"Gaussian 09, ASE","revision D.01, 3.17.0","HPW","Not available","Bronsted catalysts","M06L","Bronsted site","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement"]
["H2O-MF-ACLX1*","Adsorbed water, 2-methylfuran and acyloxy","Not available",null,"Gaussian 09, ASE","revision D.01, 3.17.0","HPW","Not available","Bronsted catalysts","M06L","Bronsted site","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement"]
["tetragonal ZrO2 (101)","tetragonal ZrO2 (101) model","Not available",null,"VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","dehydradecyclization_cyclic_ethers_to_conjugated_dienes_zirconia","Selective dehydra-decyclization of cyclic ethers to conjugated dienes over zirconia"]
["1,3 Pentadiene gas ","vibrational frequency calcualtion of 1,3 Pentadiene gas phase structure","Not available",null,"VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","dehydradecyclization_cyclic_ethers_to_conjugated_dienes_zirconia","Selective dehydra-decyclization of cyclic ethers to conjugated dienes over zirconia"]
[" THP gas "," tetrahydropyran gas phase structure","Not available",null,"VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","dehydradecyclization_cyclic_ethers_to_conjugated_dienes_zirconia","Selective dehydra-decyclization of cyclic ethers to conjugated dienes over zirconia"]
[" ringopening TS","dimer calcualtion for transition state for ringopening of tetrahydropyran","Not available",null,"VASP","5.4.1","ZrO2","Not available",101,"PBE","Not available","dehydradecyclization_cyclic_ethers_to_conjugated_dienes_zirconia","Selective dehydra-decyclization of cyclic ethers to conjugated dienes over zirconia"]
["final state TS formation of 4-pentenolate 2MTHF","Transition state final state vibrational calcualtion for final state of  formation of 4-pentenolate","Not available",null,"VASP","5.4.1","ZrO2","Not available",101,"PBE","Not available","dehydradecyclization_cyclic_ethers_to_conjugated_dienes_zirconia","Selective dehydra-decyclization of cyclic ethers to conjugated dienes over zirconia"]
["initial state  formation of 1,3 pentadiene 2MTHF","Transition state vibrational calcualtion for initial state of formation of 1,3 pentadiene","Not available",null,"VASP","5.4.1","ZrO2","Not available",101,"PBE","Not available","dehydradecyclization_cyclic_ethers_to_conjugated_dienes_zirconia","Selective dehydra-decyclization of cyclic ethers to conjugated dienes over zirconia"]
["TS for H-abstraction (surface isomerization)","Transition state dimer calculation for H-abstraction from 3 pentenolate (surface isomerization)","Not available",null,"VASP","5.4.1","ZrO2","Not available",101,"PBE","Not available","dehydradecyclization_cyclic_ethers_to_conjugated_dienes_zirconia","Selective dehydra-decyclization of cyclic ethers to conjugated dienes over zirconia"]
["TS for 4 pentenol formation (surface isomerization)","Transition State dimer calculation for 4 pentenol formation (surface isomerization)","Not available",null,"VASP","5.4.1","ZrO2","Not available",101,"PBE","Not available","dehydradecyclization_cyclic_ethers_to_conjugated_dienes_zirconia","Selective dehydra-decyclization of cyclic ethers to conjugated dienes over zirconia"]
["TS to form 1,4-pentadiene","Transition State vibrational calcualtion for dehydration of 4-pentenol to form 1,4-pentadiene","Not available",null,"VASP","5.4.1","ZrO2","Not available",101,"PBE","Not available","dehydradecyclization_cyclic_ethers_to_conjugated_dienes_zirconia","Selective dehydra-decyclization of cyclic ethers to conjugated dienes over zirconia"]
["final state for deprotonation of ringopened intermediate","Transition State vibrational calculation of final state for deprotonation of ringopened tetrahydropyran intermediate","Not available",null,"VASP","5.4.1","ZrO2","Not available",101,"PBE","Not available","dehydradecyclization_cyclic_ethers_to_conjugated_dienes_zirconia","Selective dehydra-decyclization of cyclic ethers to conjugated dienes over zirconia"]
["final state for protonation of double bond ( double bond shift)","Transition State vibrational calculation of final statefor protonation of double bond for formation of 4-pentene-1-olate intermediate","Not available",null,"VASP","5.4.1","ZrO2","Not available",101,"PBE","Not available","dehydradecyclization_cyclic_ethers_to_conjugated_dienes_zirconia","Selective dehydra-decyclization of cyclic ethers to conjugated dienes over zirconia"]
["initial state for protonation of double bond ( double bond shift)","Transition State vibrational calculation of initial state for protonation of double bond for formation of 4-pentene-1-olate intermediate","Not available",null,"VASP","5.4.1","ZrO2","Not available",101,"PBE","Not available","dehydradecyclization_cyclic_ethers_to_conjugated_dienes_zirconia","Selective dehydra-decyclization of cyclic ethers to conjugated dienes over zirconia"]
["final state to form 1,3-pentadiene","Transition State vibrational calculation for final state for dehydration of 3-pentenolate to form 1,3-pentadiene","Not available",null,"VASP","5.4.1","ZrO2","Not available",101,"PBE","Not available","dehydradecyclization_cyclic_ethers_to_conjugated_dienes_zirconia","Selective dehydra-decyclization of cyclic ethers to conjugated dienes over zirconia"]
["initial state for H-abstraction (surface isomerization)","Transition State vibrational calcualtion for initial state of H-abstraction from 3 pentenolate (surface isomerization)","Not available",null,"VASP","5.4.1","ZrO2","Not available",101,"PBE","Not available","dehydradecyclization_cyclic_ethers_to_conjugated_dienes_zirconia","Selective dehydra-decyclization of cyclic ethers to conjugated dienes over zirconia"]
["initial state  4 pentenol formation (surface isomerization)","Transition State initial state for 4 pentenol formation (surface isomerization)","Not available",null,"VASP","5.4.1","ZrO2","Not available",101,"PBE","Not available","dehydradecyclization_cyclic_ethers_to_conjugated_dienes_zirconia","Selective dehydra-decyclization of cyclic ethers to conjugated dienes over zirconia"]
["TS to form 1,4-pentadiene","Transition State calculation for dehydration of 4-pentenol to form 1,4-pentadiene","Not available",null,"VASP","5.4.1","ZrO2","Not available",101,"PBE","Not available","dehydradecyclization_cyclic_ethers_to_conjugated_dienes_zirconia","Selective dehydra-decyclization of cyclic ethers to conjugated dienes over zirconia"]
["initial state  3-pentenolate ringopened 2MTHF","Transition State vibrational calcualtion for initial state of formation of 3-pentenolate from ringopened structure of 2-methyltetrahydrofuran","Not available",null,"VASP","5.4.1","ZrO2","Not available",101,"PBE","Not available","dehydradecyclization_cyclic_ethers_to_conjugated_dienes_zirconia","Selective dehydra-decyclization of cyclic ethers to conjugated dienes over zirconia"]
["TS formation of 3-pentenolate ringopened 2MTHF","Transition State vibrational calcualtion for formation of 3-pentenolate from ringopened structure of 2-methyltetrahydrofuran","Not available",null,"VASP","5.4.1","ZrO2","Not available",101,"PBE","Not available","dehydradecyclization_cyclic_ethers_to_conjugated_dienes_zirconia","Selective dehydra-decyclization of cyclic ethers to conjugated dienes over zirconia"]
["physisorbed structure of THP","vibrational calcualtion for physiosorbed structure of tetrahydropyran","Not available",null,"VASP","5.4.1","ZrO2","Not available",101,"PBE","Not available","dehydradecyclization_cyclic_ethers_to_conjugated_dienes_zirconia","Selective dehydra-decyclization of cyclic ethers to conjugated dienes over zirconia"]
["ringopened structure of 2-MTHF","ringopened structure of 2-methyltetrahydrofuran","Not available",null,"VASP","5.4.1","ZrO2","Not available",101,"PBE","Not available","dehydradecyclization_cyclic_ethers_to_conjugated_dienes_zirconia","Selective dehydra-decyclization of cyclic ethers to conjugated dienes over zirconia"]
["1,3-pentadiene(s)+ H2O(s)","vibrational calcualtion for physiosorbed 1,3-pentadiene(s)+ H2O(s)","Not available",null,"VASP","5.4.1","ZrO2","Not available",101,"PBE","Not available","dehydradecyclization_cyclic_ethers_to_conjugated_dienes_zirconia","Selective dehydra-decyclization of cyclic ethers to conjugated dienes over zirconia"]
["C4=C5 after ringopened int. ","intermediate with double bond between C4 and C5 after ringopened tetrahydropyran ","Not available",null,"VASP","5.4.1","ZrO2","Not available",101,"PBE","Not available","dehydradecyclization_cyclic_ethers_to_conjugated_dienes_zirconia","Selective dehydra-decyclization of cyclic ethers to conjugated dienes over zirconia"]
["1,3-pentadiene(s)+ H2O(s)","physiosorbed 1,3-pentadiene(s)+ H2O(s)","Not available",null,"VASP","5.4.1","ZrO2","Not available",101,"PBE","Not available","dehydradecyclization_cyclic_ethers_to_conjugated_dienes_zirconia","Selective dehydra-decyclization of cyclic ethers to conjugated dienes over zirconia"]
["1,4-pentadiene(s)+ H2O(s)","vibrational calcualtion for physiosorbed 1,4-pentadiene(s)+ H2O(s)","Not available",null,"VASP","5.4.1","ZrO2","Not available",101,"PBE","Not available","dehydradecyclization_cyclic_ethers_to_conjugated_dienes_zirconia","Selective dehydra-decyclization of cyclic ethers to conjugated dienes over zirconia"]
["C6H14O","gaseous state","CC(C)CC(C)O","C6H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H14O","gaseous state","CCC(=O)C(C)(C)C","C7H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H14O","gaseous state","CCC(C)(C)OC","C6H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H12O2","gaseous state","CC=CC(=O)OCCC","C7H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H14O2","gaseous state","CCCCCC(=O)OC","C7H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H14O","gaseous state","CC(C)OC(C)C","C6H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H4O3","gaseous state","O=C1CCC(=O)O1","C4H4O3","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H6O3","gaseous state","Oc1cc(O)cc(O)c1","C6H6O3","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H10O3","gaseous state","COCCOC(C)=O","C5H10O3","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H10O2","gaseous state","OCCCCO","C4H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H12O","gaseous state","C=COCCCC","C6H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H8","gaseous state","C=C1CCC1","C5H8","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H6O","gaseous state","C1=COCC1","C4H6O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C3H6O","gaseous state","CCC=O","C3H6O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H4","gaseous state","C=C=C=C=C","C5H4","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H12O2","gaseous state","C=CC(=O)OCCCC","C7H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H8O","gaseous state","CC1=CCCO1","C5H8O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H6O","gaseous state","C=Cc1ccco1","C6H6O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H6","gaseous state","C1C2CC12","C4H6","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H12O","gaseous state","COC(C)(C)C","C5H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H12O2","gaseous state","CC=CC(=O)OC(C)C","C7H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C3H4O2","gaseous state","C=CC(=O)O","C3H4O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H10","gaseous state","C=CC=CCC","C6H10","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H9","gaseous state","C[CH]CC","C4H10","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H10O2","gaseous state","COC(C)OC","C4H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H10","gaseous state","C=CC1CC1C","C6H10","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H2O4","gaseous state","O=c1c(O)c(O)c1=O","C4H2O4","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H10O2","gaseous state","CCC(=O)CC(C)=O","C6H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H10O","gaseous state","CC(C)=C(C)O","C5H10O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H6O2","gaseous state","CC=CC(=O)O","C4H6O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H14O2","gaseous state","CCOC(=O)C(C)(C)C","C7H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H10","gaseous state","CC1(C)C=CC=C1","C7H10","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H12O2","gaseous state","CCOCOCC","C5H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C2H2O","gaseous state","C=C=O","C2H2O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H12O","gaseous state","O=C1CCCCCC1","C7H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H10O2","gaseous state","CC(C)CC(=O)O","C5H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H12O2","gaseous state","CCCC(O)CO","C5H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H6O4","gaseous state","COC(=O)C(=O)OC","C4H6O4","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H10","gaseous state","C=C(C)CC","C5H10","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H14O3","gaseous state","CCOCOCOCC","C6H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C3H4O2","gaseous state","O=C1CCO1","C3H4O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H12O","gaseous state","CCCC(=O)CC","C6H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H14O","gaseous state","CC(=O)CC(C)(C)C","C7H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H8","gaseous state","CC=C=CC","C5H8","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H8","gaseous state","C1=CCCC=C1","C6H8","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H12O","gaseous state","CC(C)C(C)O","C5H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H14O","gaseous state","CCCC(O)CC","C6H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H8","gaseous state","CC=CC","C4H8","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H14O","gaseous state","CCCCC(C)O","C6H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H8","gaseous state","C1=CC=CC=CC=C1","C8H8","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H12","gaseous state","C=CCC(C)C","C6H12","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H6O","gaseous state","C=CC=CO","C4H6O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H12O2","gaseous state","CC(=O)CC(=O)C(C)C","C7H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C2H4O","gaseous state","CC=O","C2H4O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H10O2","gaseous state","CC(C)(C)OO","C4H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H10O","gaseous state","C=COCCC","C5H10O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H14O","gaseous state","CCC(C)(O)CC","C6H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H12O2","gaseous state","COC(C)(C)OC","C5H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H6O","gaseous state","C=CC(C)=O","C4H6O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H12O2","gaseous state","CCC(C)C(=O)OC","C6H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H12","gaseous state","CC=C(C)CC","C6H12","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H10","gaseous state","C=CC(C=C)=CC","C7H10","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C3H6O3","gaseous state","COC(=O)CO","C3H6O3","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H8O","gaseous state","CC(=O)c1ccccc1","C8H8O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H6O3","gaseous state","CC(=O)OC(C)=O","C4H6O3","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["CH4","gaseous state","C","CH4","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["CH3O","gaseous state","C[O]","CH4O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C2H5O","gaseous state","CC[O]","C2H6O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C2H6O","gaseous state","COC","C2H6O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C3H7O","gaseous state","CCC[O]","C3H8O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H8","gaseous state","C=CC(=C)C","C5H8","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C2H4O2","gaseous state","O=CCO","C2H4O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C2H6O2","gaseous state","OCCO","C2H6O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H8O","gaseous state","C=CCCO","C4H8O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H9O","gaseous state","[CH2]C(O)CC","C4H10O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H10O","gaseous state","CCOCC","C4H10O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C3H6O2","gaseous state","CC(=O)CO","C3H6O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C3H7O2","gaseous state","O[CH]CCO","C3H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H8","gaseous state","Cc1ccccc1","C7H8","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H10O","gaseous state","C=C(C)CCO","C5H10O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H12O","gaseous state","CCCCOC","C5H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H15","gaseous state","[CH2]C(C)C(C)(C)C","C7H16","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H9O2","gaseous state","CCC(O)[CH]O","C4H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9","gaseous state","[CH2]Cc1ccccc1","C8H10","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H12O","gaseous state","CC=C(C)CCO","C6H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H18","gaseous state","CCCCCCCC","C8H18","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O","gaseous state","COc1cc[c]cc1","C7H8O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O","gaseous state","Cc1[c]c(O)ccc1","C7H8O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O","gaseous state","[CH2]c1cccc(O)c1","C7H8O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H8O","gaseous state","Cc1ccc(O)cc1","C7H8O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H10","gaseous state","CC=Cc1ccccc1","C9H10","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H14O","gaseous state","CC(C)=C(C)CCO","C7H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H16O","gaseous state","CCCOC(C)(C)C","C7H16O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O","gaseous state","COc1cc[c]c(C)c1","C8H10O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O","gaseous state","CC(O)c1cc[c]cc1","C8H10O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O","gaseous state","CCc1cc[c]c(O)c1","C8H10O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O","gaseous state","CCc1[c]ccc(O)c1","C8H10O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O","gaseous state","C[CH]Oc1ccccc1","C8H10O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O","gaseous state","C[CH]c1ccccc1O","C8H10O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H12","gaseous state","C=C(C)Cc1ccccc1","C10H12","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13","gaseous state","[CH2]CCCc1ccccc1","C10H14","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H18O","gaseous state","CCCCOCCCC","C8H18O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O2","gaseous state","COc1c[c]cc(O)c1","C7H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O2","gaseous state","Cc1c[c]c(O)c(O)c1","C7H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O2","gaseous state","COc1ccccc1[O]","C7H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O2","gaseous state","[CH2]c1ccc(O)c(O)c1","C7H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H10O","gaseous state","CC(=O)Cc1ccccc1","C9H10O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O","gaseous state","CCCOc1c[c]ccc1","C9H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O","gaseous state","CC(C)Oc1c[c]ccc1","C9H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O","gaseous state","CCC(O)c1[c]cccc1","C9H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O","gaseous state","CCCc1c[c]c(O)cc1","C9H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O","gaseous state","CCC([O])c1ccccc1","C9H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O","gaseous state","C[CH]C(O)c1ccccc1","C9H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O","gaseous state","C[CH]c1cccc(OC)c1","C9H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O","gaseous state","CC(O)[CH]c1ccccc1","C9H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H14","gaseous state","CC(C)=CCc1ccccc1","C11H14","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H8O2","gaseous state","O=CCOc1ccccc1","C8H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","COc1[c]ccc(CO)c1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","COc1cc(C)[c]c(O)c1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","COc1cc(C)c[c]c1O","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","CCc1[c]c(O)c(O)cc1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","CCc1c[c]c(O)c(O)c1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","CC([O])c1cccc(O)c1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","[CH2]Cc1ccc(O)c(O)c1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","CC(O)c1ccc([O])cc1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H10O2","gaseous state","COc1cccc(CO)c1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H12O","gaseous state","CC(C)C(=O)c1ccccc1","C10H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O","gaseous state","CCCc1[c]ccc(OC)c1","C10H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O","gaseous state","CCCC(O)c1cc[c]cc1","C10H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O","gaseous state","CCCCc1c[c]c(O)cc1","C10H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O","gaseous state","[CH2]C(C)c1cccc(OC)c1","C10H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O","gaseous state","OC[CH]CCc1ccccc1","C10H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O","gaseous state","CC[CH]Cc1ccc(O)cc1","C10H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O","gaseous state","C[CH]CCc1cccc(O)c1","C10H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C13H12","gaseous state","c1ccc(Cc2ccccc2)cc1","C13H12","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H6","gaseous state","c1ccccc1","C6H6","Gaussian","Guassian09d01","Not available","Not available","Not available","G4","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C3H4O","gaseous state","C=CC=O","C3H4O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H12O","gaseous state","CC(=O)CC(C)C","C6H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C14H10","gaseous state","c1ccc2cc3ccccc3cc2c1","C14H10","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C18H12","gaseous state","c1ccc2c(c1)ccc1c3ccccc3ccc21","C18H12","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H8O2","gaseous state","CCC(=O)OC","C4H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H12O","gaseous state","CCC(O)CC","C5H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C2H6O2","gaseous state","COOC","C2H6O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H10","gaseous state","C#CCCCC","C6H10","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H10","gaseous state","C=Cc1cccc(C)c1","C9H10","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H18","gaseous state","CCc1cc(CC)cc(CC)c1","C12H18","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H18O","gaseous state","CCCCC(CC)CO","C8H18O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H10O3","gaseous state","CCOC(=O)OCC","C5H10O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H12O2","gaseous state","C=CC(=O)OCC(C)C","C7H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H14O2","gaseous state","CCCCCC(=O)OC","C7H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C3H4O","gaseous state","C#CCO","C3H4O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H22","gaseous state","CC(C)CCCCC(C)C","C10H22","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H14","gaseous state","CCCc1ccccc1C","C10H14","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H10O2","gaseous state","CC(O)CCO","C4H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H14O","gaseous state","CC(C)OC(C)C","C6H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H6O3","gaseous state","O=C1CCCC(=O)O1","C5H6O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H14","gaseous state","CC1CCCCC1","C7H14","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H10O2","gaseous state","CCCCC(=O)O","C5H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H22O2","gaseous state","CCCCCCCCCC(=O)OC","C11H22O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H10O3","gaseous state","COCCOC(C)=O","C5H10O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H14O2","gaseous state","CCCCCCC(=O)O","C7H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H12O2","gaseous state","OCCCCCO","C5H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H16O","gaseous state","CCCCCCCO","C7H16O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C21H42O2","gaseous state","CCCCCCCCCCCCCCCCCCCC(=O)OC","C21H42O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H20O2","gaseous state","CCCCCCCCOC(C)=O","C10H20O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H18O2","gaseous state","CCCCCCOCCO","C8H18O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H34O2","gaseous state","CCCCCCCCCCCCCCCC(=O)OC","C17H34O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H24O","gaseous state","CCCCCCCCCCCO","C11H24O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C13H28O","gaseous state","CCCCCCCCCCCCCO","C13H28O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H18O","gaseous state","CCCCCCC(C)O","C8H18O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H20","gaseous state","CC(C)C(C)C(C)(C)C","C9H20","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C3H4","gaseous state","C=C=C","C3H4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H6O2","gaseous state","O=Cc1ccc(O)cc1","C7H6O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C3H6O","gaseous state","CCC=O","C3H6O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H16O","gaseous state","CCCCCCCC=O","C8H16O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H4","gaseous state","C=C=C=C=C","C5H4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H20","gaseous state","CCC1CCC(CC)CC1","C10H20","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H8O2","gaseous state","C=CC(=O)OCC","C5H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H14","gaseous state","CCc1cccc(CC)c1","C10H14","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H22O4","gaseous state","CCCCOCCOCCOCCO","C10H22O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C18H30","gaseous state","CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1","C18H30","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H8O2","gaseous state","C=C1COC(C)O1","C5H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H12O3","gaseous state","CC1OC(C)OC(C)O1","C6H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H8O2","gaseous state","COc1ccc(O)cc1","C7H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H14O2","gaseous state","CCCOCC(C)O","C6H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C22H44","gaseous state","C=CCCCCCCCCCCCCCCCCCCCC","C22H44","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H12","gaseous state","CC=C1CC2C=CC1C2","C9H12","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H12","gaseous state","CC1=CCCC1C","C7H12","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H16","gaseous state","C=C(C)C(C)CCC","C8H16","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H18","gaseous state","CCCC1CCCCC1","C9H18","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H16O","gaseous state","CC(C)OC(C)(C)C","C7H16O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H10O3","gaseous state","C1COCOCCO1","C5H10O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C26H52","gaseous state","C=CCCCCCCCCCCCCCCCCCCCCCCCC","C26H52","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H16","gaseous state","CC=CC(C)(C)CC","C8H16","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H12O2","gaseous state","C=CCCC(=O)OCC","C7H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C14H10","gaseous state","c1ccc2c(c1)ccc1ccccc12","C14H10","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H6O3","gaseous state","O=C(O)c1cccc(O)c1","C7H6O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H16","gaseous state","CCCC#CCCCC","C9H16","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H14O","gaseous state","CCC(C)(C)C(C)=O","C7H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H12","gaseous state","CCC1=CCCC1","C7H12","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H10","gaseous state","CC1=Cc2ccccc2C1","C10H10","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H20","gaseous state","CCCCC(C)CCC","C9H20","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H16","gaseous state","CCC#CC(C)(C)CC","C9H16","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C13H26","gaseous state","C=CCCCCCCCCCCC","C13H26","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H16","gaseous state","CC1CCC(C)C1C","C8H16","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H10","gaseous state","C=CC1CC1C","C6H10","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H6O","gaseous state","c1ccc2occc2c1","C8H6O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C13H14","gaseous state","CCCc1cccc2ccccc12","C13H14","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H10O","gaseous state","C1CCC2OC2C1","C6H10O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C3H6O","gaseous state","C=C(C)O","C3H6O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H10O2","gaseous state","CCC(=O)CC(C)=O","C6H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H12","gaseous state","C=CC1CC2C=CC1C2","C9H12","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H8","gaseous state","C=c1ccccc1=C","C8H8","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H16","gaseous state","C=CC(CC)CCC","C8H16","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H16","gaseous state","CC(C)=CCC(C)C","C8H16","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H12","gaseous state","C=Cc1ccc(CC)cc1","C10H12","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H14O2","gaseous state","CC1CC(C)OC(C)O1","C7H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H10","gaseous state","C1=CC2CCC2C=C1","C8H10","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H18","gaseous state","CC(C)CC1CCCC1","C9H18","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C14H22","gaseous state","CCc1cc(CC)c(CC)c(CC)c1","C14H22","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H10","gaseous state","C1=CCCCC=C1","C7H10","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H10","gaseous state","CC1(C)C=CC=C1","C7H10","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H8O","gaseous state","C=C(O)c1ccccc1","C8H8O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H10O2","gaseous state","C=CC(=C)C(=O)OCC","C7H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H18","gaseous state","C=C(C)CCCCCC","C9H18","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H14","gaseous state","CCC=C(C)CC","C7H14","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["CH2O","gaseous state","C=O","CH2O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H18O","gaseous state","CCCCC(=O)CCCC","C9H18O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H10","gaseous state","CC=C(C)C","C5H10","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H10","gaseous state","C=C(C)C(=C)C","C6H10","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H12O2","gaseous state","CCCC(O)CO","C5H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C22H14","gaseous state","c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12","C22H14","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H18","gaseous state","CC(C)CC(C)(C)C","C8H18","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H34","gaseous state","CCCCCCCCCCCCCCCC","C16H34","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H6O4","gaseous state","COC(=O)C(=O)OC","C4H6O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H16","gaseous state","C=C(C)C(C)(C)CC","C8H16","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H12","gaseous state","CC(C)=C(C)C","C6H12","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H14O3","gaseous state","CCOCOCOCC","C6H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H14O","gaseous state","CC(C)C(=O)C(C)C","C7H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H14O2","gaseous state","CC(O)C(C)C(C)O","C6H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H8O3","gaseous state","COc1ccccc1C(=O)O","C8H8O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H16","gaseous state","CCCC(C)CC","C7H16","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H16O","gaseous state","CCCCC(O)CC","C7H16O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H16","gaseous state","CCCC(C)(C)C","C7H16","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H12O","gaseous state","CCCCC(C)=O","C6H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H8","gaseous state","C=CCC=C","C5H8","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H8","gaseous state","C1=CCCC=C1","C6H8","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H8O4","gaseous state","CC(C)(C(=O)O)C(=O)O","C5H8O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H12O","gaseous state","CC(C)C(C)O","C5H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H18","gaseous state","CCC(CC)C(C)C","C8H18","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H8O2","gaseous state","OCC=CCO","C4H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C3H6O3","gaseous state","COC(=O)OC","C3H6O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H10","gaseous state","C=Cc1ccc(C)cc1","C9H10","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H6O2","gaseous state","O=Cc1ccc(C=O)cc1","C8H6O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H12O2","gaseous state","CCCCC(=O)OC","C6H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H12","gaseous state","CCC=C(C)C","C6H12","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H14O","gaseous state","CCCCC(C)O","C6H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H14O2","gaseous state","CCCCCOC(C)=O","C7H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C13H28","gaseous state","CCCCCCCCCCCCC","C13H28","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H32","gaseous state","C=CCCCCCCCCCCCCCC","C16H32","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C20H42O","gaseous state","CCCCCCCCCCCCCCCCCCCCO","C20H42O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C26H20","gaseous state","c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1","C26H20","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H14O2","gaseous state","CCCOC(=O)C(C)C","C7H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H28","gaseous state","CCCCCCCCCCCc1ccccc1","C17H28","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H18O","gaseous state","CCC(C)OC(C)CC","C8H18O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H12","gaseous state","CC=CC(C)C","C6H12","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H22O","gaseous state","CCCCCOCCCCC","C10H22O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H8","gaseous state","C=CC1CC1","C5H8","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H16","gaseous state","C=CCCC(C)(C)C","C8H16","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H10O","gaseous state","CCCCO","C4H10O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H10","gaseous state","C=CCC=CC","C6H10","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H12O2","gaseous state","CCC(=O)CC(=O)CC","C7H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C2H4O3","gaseous state","COC(=O)O","C2H4O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H12O","gaseous state","CC(C)(C)CO","C5H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H16O","gaseous state","CC12CCC(CC1=O)C2(C)C","C10H16O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H12","gaseous state","C=C(C)CCC","C6H12","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H10O","gaseous state","C=COCCC","C5H10O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H14O2","gaseous state","CC(C)(C)OCC1CO1","C7H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H12","gaseous state","CCC(C)C","C5H12","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H6O","gaseous state","C=CC(C)=O","C4H6O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H6O2","gaseous state","C=C(C)C(=O)O","C4H6O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H10O2","gaseous state","CC(=O)C(C)C(C)=O","C6H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C14H8O2","gaseous state","O=C1c2ccccc2C(=O)c2ccccc21","C14H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C13H10","gaseous state","c1ccc2c(c1)Cc1ccccc1-2","C13H10","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H14","gaseous state","CCc1ccc(C)cc1C","C10H14","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H12O","gaseous state","CC(C)c1ccccc1O","C9H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H10","gaseous state","C#CC(C)CC","C6H10","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H18O","gaseous state","CCCCCCC(=O)CC","C9H18O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C18H14","gaseous state","c1ccc(-c2ccc(-c3ccccc3)cc2)cc1","C18H14","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H8O3","gaseous state","COc1cccc(O)c1O","C7H8O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H10","gaseous state","C=CC(C=C)=CC","C7H10","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H6O2","gaseous state","C=CC(=O)OC","C4H6O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C3H4O3","gaseous state","O=C1OCCO1","C3H4O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H12","gaseous state","CC(C)c1ccccc1","C9H12","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H10O2","gaseous state","CC(=O)Oc1ccc(C)cc1","C9H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["CO","gaseous state","[C]=O","CH2O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C2H4","gaseous state","C=C","C2H4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C3H7","gaseous state","[CH2]CC","C3H8","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C2H6O","gaseous state","COC","C2H6O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H9","gaseous state","[CH2]CCC","C4H10","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C3H7O","gaseous state","CC[CH]O","C3H8O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H8","gaseous state","C=CC(=C)C","C5H8","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H8O","gaseous state","CC1CCO1","C4H8O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H8O","gaseous state","C1CCOC1","C4H8O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H8O","gaseous state","CC(C)C=O","C4H8O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H9O","gaseous state","C[C](C)CO","C4H10O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C3H7O2","gaseous state","CC([O])CO","C3H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C3H7O2","gaseous state","[CH2]C(O)CO","C3H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C3H8O2","gaseous state","OCCCO","C3H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7","gaseous state","[CH2]c1ccccc1","C7H8","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H10O","gaseous state","CC=C(C)CO","C5H10O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H16","gaseous state","CC(C)C(C)(C)C","C7H16","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C4H8O2","gaseous state","CC(=O)CCO","C4H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H8O","gaseous state","Cc1ccc(C)o1","C6H8O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H13O","gaseous state","CC([O])C(C)(C)C","C6H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H14O","gaseous state","CC(O)C(C)(C)C","C6H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C3H8O3","gaseous state","OCC(O)CO","C3H8O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O","gaseous state","COc1c[c]ccc1","C7H8O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O","gaseous state","Cc1cc[c]c(O)c1","C7H8O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O","gaseous state","[CH2]c1cccc(O)c1","C7H8O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H8O","gaseous state","Cc1cccc(O)c1","C7H8O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11","gaseous state","CCCc1c[c]ccc1","C9H12","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H14O","gaseous state","CC(C)=C(C)CCO","C7H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H8O","gaseous state","c1ccc2c(c1)COC2","C8H8O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O","gaseous state","CCOc1cc[c]cc1","C8H10O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O","gaseous state","CC(O)c1cc[c]cc1","C8H10O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O","gaseous state","CCc1c[c]c(O)cc1","C8H10O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O","gaseous state","[CH2]c1cccc(OC)c1","C8H10O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O","gaseous state","[CH2]Cc1cccc(O)c1","C8H10O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H12","gaseous state","C=C(C)Cc1ccccc1","C10H12","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13","gaseous state","CC[CH]Cc1ccccc1","C10H14","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13","gaseous state","C[CH]CCc1ccccc1","C10H14","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H18O","gaseous state","CCCCOC(C)(C)C","C8H18O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O2","gaseous state","COc1[c]c(O)ccc1","C7H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O2","gaseous state","Cc1[c]c(O)cc(O)c1","C7H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O2","gaseous state","Cc1cc([O])cc(O)c1","C7H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H8O2","gaseous state","COc1cccc(O)c1","C7H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H10O","gaseous state","CC(=O)Cc1ccccc1","C9H10O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O","gaseous state","OCCCc1cc[c]cc1","C9H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O","gaseous state","CCC(O)c1cc[c]cc1","C9H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O","gaseous state","CC(O)Cc1[c]cccc1","C9H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O","gaseous state","CCCc1cc[c]c(O)c1","C9H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O","gaseous state","CC[CH]Oc1ccccc1","C9H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O","gaseous state","C[CH]c1cccc(OC)c1","C9H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O","gaseous state","C[CH]Cc1cccc(O)c1","C9H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H12O","gaseous state","CCc1cccc(OC)c1","C9H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H14","gaseous state","C=C(C)CCc1ccccc1","C11H14","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H8O2","gaseous state","O=C(CO)c1ccccc1","C8H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","COc1c[c]cc(CO)c1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","[CH2]Oc1ccccc1OC","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","COc1[c]c(C)ccc1O","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","OC[CH]Oc1ccccc1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","C[CH]Oc1ccccc1O","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","[CH2]Cc1ccc(O)c(O)c1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","CCc1cc([O])cc(O)c1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","C[CH]c1cc(O)cc(O)c1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H10O2","gaseous state","CCc1ccc(O)c(O)c1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H10O","gaseous state","O=CCC=Cc1ccccc1","C10H10O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O","gaseous state","CCCc1c[c]cc(OC)c1","C10H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O","gaseous state","CCC(O)Cc1cc[c]cc1","C10H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O","gaseous state","CCCCc1[c]ccc(O)c1","C10H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O","gaseous state","CCCC([O])c1ccccc1","C10H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O","gaseous state","[CH2]CC(O)Cc1ccccc1","C10H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O","gaseous state","CC[CH]c1cccc(OC)c1","C10H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O","gaseous state","CCC(O)[CH]c1ccccc1","C10H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H14O","gaseous state","OCCCCc1ccccc1","C10H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H14O","gaseous state","CCC(O)Cc1ccccc1","C10H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O3","gaseous state","COc1c[c]cc(O)c1O","C7H8O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O3","gaseous state","[CH2]Oc1c(O)cccc1O","C7H8O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O3","gaseous state","COc1cccc([O])c1O","C7H8O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O3","gaseous state","Cc1cc([O])c(O)c(O)c1","C7H8O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O3","gaseous state","Cc1cc(O)c([O])c(O)c1","C7H8O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","COc1[c]c(CCO)ccc1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","COc1[c]c(C(C)O)ccc1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","CCc1[c]c(OC)cc(O)c1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","C[CH]Oc1ccccc1OC","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","[CH2]C(O)c1cccc(OC)c1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","CCCc1[c]c(O)cc(O)c1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","[CH2]Cc1cc(O)cc(OC)c1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","[O]CCCc1ccc(O)cc1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","CC([CH]O)Oc1ccccc1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","[CH2]CCc1ccc(O)c(O)c1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","C[CH]c1cc(O)cc(OC)c1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","CC(O)Cc1ccc([O])cc1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","CC[CH]c1ccc(O)c(O)c1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H12O2","gaseous state","CCc1cc(O)cc(OC)c1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C13H12","gaseous state","c1ccc(Cc2ccccc2)cc1","C13H12","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O","gaseous state","CCCCc1[c]c(OC)ccc1","C11H16O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H16O","gaseous state","CCCCc1cccc(OC)c1","C11H16O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O3","gaseous state","COc1[c]c(O)cc(CO)c1","C8H10O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O3","gaseous state","COc1cc(CO)c[c]c1O","C8H10O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O3","gaseous state","OCC(O)c1[c]ccc(O)c1","C8H10O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O3","gaseous state","OCCc1[c]cc(O)c(O)c1","C8H10O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O3","gaseous state","CC(O)c1c[c]c(O)c(O)c1","C8H10O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O3","gaseous state","CC([O])c1cc(O)cc(O)c1","C8H10O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O3","gaseous state","CC([O])c1ccc(O)c(O)c1","C8H10O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O3","gaseous state","COc1cc(O)cc([CH]O)c1","C8H10O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O3","gaseous state","O[CH]Cc1cc(O)cc(O)c1","C8H10O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O3","gaseous state","COc1cc(C)cc(O)c1[O]","C8H10O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H10O3","gaseous state","COc1cc(O)cc(CO)c1","C8H10O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H10O3","gaseous state","CC(O)c1cc(O)cc(O)c1","C8H10O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H10O2","gaseous state","CC(=O)CC(=O)c1ccccc1","C10H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","CCC(O)c1[c]c(OC)ccc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","CCC(O)c1[c]ccc(OC)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","OCCCC(O)c1cc[c]cc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","OCCC(O)Cc1[c]cccc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","CCC(O)C(O)c1[c]cccc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","[O]CCCC(O)c1ccccc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","CCCCc1[c]c(O)c(O)cc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","C[CH]C(O)c1cccc(OC)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","CCC([O])Cc1ccc(O)cc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","OCC[CH]C(O)c1ccccc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","CCCc1cc([O])cc(OC)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","[O]c1cccc(CCCCO)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","CCCC(O)c1cccc([O])c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","CCC[CH]c1ccc(O)c(O)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H14O2","gaseous state","CCCc1ccc(O)c(OC)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H14O2","gaseous state","OCCC(O)Cc1ccccc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H16O","gaseous state","COCC(C)=C(C)c1ccccc1","C12H16O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O","gaseous state","CC(C)([O])C(C)(C)c1ccccc1","C12H18O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O4","gaseous state","[O]c1c(O)cc(CO)cc1O","C7H8O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","COc1[c]c(C(O)CO)ccc1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","COc1[c]c(O)cc(CCO)c1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","COc1cc(O)[c]c(CCO)c1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","COc1cc(C(C)O)[c]cc1O","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","CCc1[c]c(O)c(O)c(OC)c1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","OCC(O)C(O)c1cc[c]cc1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","OCC(O)C(O)c1c[c]ccc1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","CC(O)C(O)c1[c]c(O)ccc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","CC(O)C(O)c1cc[c]c(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","CC(O)C(O)c1c[c]cc(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","CCC(O)c1[c]c(O)cc(O)c1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","[O]C(CCO)c1ccc(O)cc1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","COc1cccc(C(O)[CH]O)c1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","CC([O])C(O)c1ccc(O)cc1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","[CH2]Cc1cc(O)c(O)c(OC)c1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","OC[CH]C(O)c1ccc(O)cc1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","[CH2]C(O)C(O)c1ccc(O)cc1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","COc1cc(O)cc([CH]CO)c1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","OC[CH]Cc1cc(O)cc(O)c1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","C[CH]Cc1cc(O)c(O)c(O)c1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","[O]c1ccc(CC(O)CO)cc1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","CCc1cc([O])c(O)c(OC)c1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","CCC(O)c1cc([O])cc(O)c1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","CCC(O)c1ccc(O)c([O])c1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H12O3","gaseous state","COc1cccc(C(O)CO)c1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H12O3","gaseous state","COc1cc(O)cc(C(C)O)c1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H12O3","gaseous state","CC(O)Cc1ccc(O)c(O)c1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H14O2","gaseous state","CC(=O)CCOCc1ccccc1","C11H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O2","gaseous state","CCCc1cc(OC)[c]c(OC)c1","C11H16O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O2","gaseous state","CCC(O)Cc1cc[c]c(OC)c1","C11H16O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O2","gaseous state","CCCC(O)c1[c]ccc(OC)c1","C11H16O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O2","gaseous state","CCCCc1[c]cc(O)c(OC)c1","C11H16O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O2","gaseous state","COc1cccc(C[CH]CCO)c1","C11H16O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O2","gaseous state","CC[CH]c1cc(OC)cc(OC)c1","C11H16O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O2","gaseous state","COc1cccc([CH]CCCO)c1","C11H16O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O2","gaseous state","CCC[CH]c1ccc(O)c(OC)c1","C11H16O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H16O2","gaseous state","CCCc1cc(OC)cc(OC)c1","C11H16O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O4","gaseous state","COc1cc(CO)[c]c(O)c1O","C8H10O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O4","gaseous state","OCC(O)c1[c]cc(O)c(O)c1","C8H10O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O4","gaseous state","CC(O)c1[c]c(O)c(O)c(O)c1","C8H10O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O4","gaseous state","O[CH]C(O)c1cc(O)cc(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O4","gaseous state","[O]c1cc(O)cc(C(O)CO)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O4","gaseous state","[O]c1cc(CCO)cc(O)c1O","C8H10O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H10O2","gaseous state","Oc1ccccc1Oc1ccccc1","C12H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","CCOc1c(OC)c[c]cc1OC","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","COc1[c]c(C(O)CCO)ccc1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","COc1[c]c(CC(O)CO)ccc1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","COc1[c]ccc(C(O)C(C)O)c1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","COc1c[c]cc(C(O)C(C)O)c1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","[CH2]C(O)c1cc(OC)cc(OC)c1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","COc1cc(CC(C)O)[c]cc1O","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","OCCC(O)C(O)c1c[c]ccc1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","OCCCC(O)c1[c]c(O)ccc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","OCCC(O)C(O)c1[c]cccc1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","OCCCC(O)c1[c]cc(O)cc1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","CCCC(O)c1cc(O)[c]c(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","CCCC(O)c1[c]c(O)cc(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","COc1cc(O)cc(CC(C)[O])c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","CCC(O)Cc1[c]cc(O)c(O)c1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","COc1cc([CH]CO)cc(OC)c1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","[O]C(CCO)C(O)c1ccccc1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","CCCCc1[c]c(O)c(O)c(O)c1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","C[CH]C(O)c1cc(O)cc(OC)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","C[CH]c1cc(OC)c(O)c(OC)c1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","CCc1cc(OC)c([O])c(OC)c1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","OC[CH]CC(O)c1cccc(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","OCC[CH]C(O)c1ccc(O)cc1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","OCC[CH]Cc1ccc(O)c(O)c1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","OCC[CH]Cc1cc(O)cc(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","CC[CH]C(O)c1cc(O)cc(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","[O]c1cccc(C(O)CCCO)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","COc1cc(CC(C)O)ccc1[O]","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","OCCC[CH]c1ccc(O)c(O)c1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","CCC(O)Cc1cc([O])cc(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","[O]c1ccc(CCCCO)cc1O","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","CCCCc1cc(O)c([O])c(O)c1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H14O3","gaseous state","COc1cc(O)cc(CCCO)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H14O3","gaseous state","COc1cc(CC(C)O)ccc1O","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H14O3","gaseous state","CCC(O)C(O)c1cccc(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H14O3","gaseous state","CCC(O)Cc1ccc(O)c(O)c1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C14H12O","gaseous state","O=C(Cc1ccccc1)c1ccccc1","C14H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O2","gaseous state","CCC[CH]c1cc(OC)cc(OC)c1","C12H18O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H16","gaseous state","CC(=C(C)c1ccccc1)c1ccccc1","C16H16","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O4","gaseous state","COc1cc(O)[c]c(C(O)CO)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O4","gaseous state","COc1cc(C(O)CO)[c]cc1O","C9H12O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O4","gaseous state","OCCC(O)c1[c]c(O)cc(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O4","gaseous state","COc1cc(C(O)C[O])ccc1O","C9H12O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O4","gaseous state","OCC(O)C(O)c1c[c]cc(O)c1","C9H12O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O4","gaseous state","CC(O)C(O)c1[c]c(O)c(O)cc1","C9H12O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O4","gaseous state","CCC(O)c1[c]c(O)c(O)c(O)c1","C9H12O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O4","gaseous state","COc1cc(CO)cc(OC)c1[O]","C9H12O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O4","gaseous state","[O]C(CO)Cc1cc(O)cc(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O4","gaseous state","[O]CC(O)Cc1ccc(O)c(O)c1","C9H12O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O4","gaseous state","OC[CH]C(O)c1cc(O)cc(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O4","gaseous state","COc1cc([CH]CO)cc(O)c1O","C9H12O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O4","gaseous state","[CH2]C(O)Cc1cc(O)c(O)c(O)c1","C9H12O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O4","gaseous state","OCC(O)[CH]c1ccc(O)c(O)c1","C9H12O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O4","gaseous state","[O]c1ccc(C(O)CCO)cc1O","C9H12O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O4","gaseous state","[O]c1ccc(CC(O)CO)cc1O","C9H12O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O4","gaseous state","CC(O)Cc1cc(O)c([O])c(O)c1","C9H12O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H12O4","gaseous state","COc1cc(C(C)O)cc(O)c1O","C9H12O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H12O4","gaseous state","CC(O)C(O)c1ccc(O)c(O)c1","C9H12O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O3","gaseous state","COc1[c]c(CCCO)cc(OC)c1","C11H16O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O3","gaseous state","[CH2]C(C)Oc1c(OC)cccc1OC","C11H16O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O3","gaseous state","COc1[c]ccc(C(O)CCCO)c1","C11H16O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O3","gaseous state","COc1c[c]cc(C(O)CCCO)c1","C11H16O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O3","gaseous state","CCCC(O)c1[c]c(O)cc(OC)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O3","gaseous state","CCC([O])c1cc(OC)cc(OC)c1","C11H16O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O3","gaseous state","COc1cc(CC(C)[O])cc(OC)c1","C11H16O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O3","gaseous state","CCC(O)Cc1[c]cc(O)c(OC)c1","C11H16O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O3","gaseous state","CCCC(O)c1[c]c(OC)c(O)cc1","C11H16O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O3","gaseous state","COc1cc(O)cc(CCCC[O])c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O3","gaseous state","CCCC([O])c1cc(O)cc(OC)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O3","gaseous state","[CH2]CC(O)C(O)c1cccc(OC)c1","C11H16O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O3","gaseous state","C[CH]C(O)C(O)c1cccc(OC)c1","C11H16O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O3","gaseous state","CC[CH]C(O)c1ccc(O)c(OC)c1","C11H16O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O3","gaseous state","C[CH]C(O)Cc1cc(O)cc(OC)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O3","gaseous state","COc1cc([CH]CCCO)ccc1O","C11H16O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O3","gaseous state","CCCC(O)c1cc([O])cc(OC)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O3","gaseous state","CCC[CH]c1cc(O)c(O)c(OC)c1","C11H16O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H16O3","gaseous state","COc1cc(CC(C)O)cc(OC)c1","C11H16O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H16O3","gaseous state","CCCCc1cc(O)c(O)c(OC)c1","C11H16O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H14O","gaseous state","c1ccc(CC2OCc3ccccc32)cc1","C15H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O5","gaseous state","O[CH]C(O)c1cc(O)c(O)c(O)c1","C8H10O5","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H12O6","gaseous state","OCC1OC(O)C(O)C(O)C1O","C6H12O6","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","COc1cc(OC)cc(C([O])CO)c1","C10H14O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","COc1c[c]cc(C(O)C(O)CO)c1","C10H14O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","COc1cc(CCCO)[c]c(O)c1O","C10H14O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","COc1[c]c(C(O)CCO)ccc1O","C10H14O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","COc1cc(OC)cc(C(O)[CH]O)c1","C10H14O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","COc1cccc(C(O)C(O)C[O])c1","C10H14O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","COc1cc(O)cc(CC(O)C[O])c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","COc1cc(O)cc(C(O)CC[O])c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","OCCC(O)Cc1cc(O)[c]c(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","OCCC(O)Cc1c[c]c(O)c(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","OCCC(O)Cc1[c]c(O)c(O)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","[O]C(c1cccc(O)c1)C(O)CCO","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","COc1cc(CC(C)[O])cc(O)c1O","C10H14O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","[CH2]C(O)C(O)c1cc(O)cc(OC)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","COc1cc(CCO)cc(OC)c1[O]","C10H14O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","CCC(O)C([O])c1cc(O)cc(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","C[CH]C(O)c1cc(O)c(O)c(OC)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","OC[CH]C(O)Cc1ccc(O)c(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","OC[CH]C(O)Cc1cc(O)cc(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","OC[CH]CCc1cc(O)c(O)c(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","COc1cc(C(O)C(C)O)ccc1[O]","C10H14O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","COc1cc([CH]C(C)O)cc(O)c1O","C10H14O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","[O]c1ccc(C(O)C(O)CCO)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","OCCC(O)[CH]c1ccc(O)c(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","CCC(O)[CH]c1cc(O)c(O)c(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","CCC(O)Cc1cc([O])c(O)c(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H14O4","gaseous state","COc1cc(CCO)cc(OC)c1O","C10H14O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H14O4","gaseous state","COc1cc(O)cc(C(O)CCO)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H14O4","gaseous state","OCCC(O)C(O)c1ccc(O)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H14O4","gaseous state","CCC(O)C(O)c1ccc(O)c(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H14O4","gaseous state","CCC(O)Cc1cc(O)c(O)c(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H14O3","gaseous state","C=CC1COC1c1ccc(O)c(OC)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C14H14O2","gaseous state","OC(COc1ccccc1)c1ccccc1","C14H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O3","gaseous state","CCCC(O)c1[c]c(OC)cc(OC)c1","C12H18O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O3","gaseous state","COc1cc(CC[CH]CO)cc(OC)c1","C12H18O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O3","gaseous state","CC[CH]C(O)c1cc(OC)cc(OC)c1","C12H18O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O3","gaseous state","C[CH]CC(O)c1cc(OC)cc(OC)c1","C12H18O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O3","gaseous state","[CH2]C(C)Oc1ccc(C(O)C(C)O)cc1","C12H18O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H18O","gaseous state","COc1ccccc1C(C)Cc1ccccc1","C16H18O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O5","gaseous state","OCC(O)C(O)c1[c]c(O)cc(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O5","gaseous state","COc1cc(C(O)C[O])cc(O)c1O","C9H12O5","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O5","gaseous state","[O]CC(O)C(O)c1ccc(O)c(O)c1","C9H12O5","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O5","gaseous state","CC(O)C([O])c1cc(O)c(O)c(O)c1","C9H12O5","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O5","gaseous state","COc1cc(C(O)CO)cc(O)c1[O]","C9H12O5","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O5","gaseous state","CC(O)C(O)c1cc([O])c(O)c(O)c1","C9H12O5","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O5","gaseous state","[O]c1c(O)cc(C(O)CCO)cc1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C13H12O3","gaseous state","OCc1ccc(Oc2ccccc2O)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C13H12O3","gaseous state","COc1cccc(-c2ccccc2O)c1O","C13H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O4","gaseous state","COc1[c]c(OC)cc(C(O)C(C)O)c1","C11H16O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O4","gaseous state","CCC(O)C(O)c1cc(O)[c]c(OC)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O4","gaseous state","COc1cc(CC(O)C[O])cc(OC)c1","C11H16O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O4","gaseous state","COc1cc(C(O)CCCO)c[c]c1O","C11H16O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O4","gaseous state","COc1cc(CC(C)[O])cc(OC)c1O","C11H16O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O4","gaseous state","COc1cc(OC)cc(C(O)[CH]CO)c1","C11H16O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O4","gaseous state","[CH2]C(O)C(O)c1cc(OC)cc(OC)c1","C11H16O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O4","gaseous state","COc1cccc(C(O)C(O)CC[O])c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O4","gaseous state","C[CH]C(O)c1cc(OC)c(O)c(OC)c1","C11H16O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O4","gaseous state","COc1cc(O)cc(CC(O)CC[O])c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O4","gaseous state","COc1cc(CCCC[O])cc(O)c1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O4","gaseous state","COc1cc([CH]CCO)cc(OC)c1O","C11H16O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O4","gaseous state","COc1cc([CH]C(C)O)cc(OC)c1O","C11H16O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O4","gaseous state","COc1cc(CC(O)[CH]CO)ccc1O","C11H16O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O4","gaseous state","CC[CH]C(O)c1cc(O)c(O)c(OC)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O4","gaseous state","COc1cc([O])cc(CC(O)CCO)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O4","gaseous state","COc1cc([CH]CCCO)cc(O)c1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O4","gaseous state","CCCC(O)c1cc(O)c([O])c(OC)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H16O4","gaseous state","COc1cc(OC)cc(C(O)C(C)O)c1","C11H16O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H16O4","gaseous state","COc1cc(O)cc(C(O)CCCO)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H16O4","gaseous state","CCC(O)Cc1cc(O)c(O)c(OC)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H15O2","gaseous state","COc1cccc(C[CH]Oc2ccccc2)c1","C15H16O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H16O2","gaseous state","CC(O)C(O)c1ccc(-c2ccccc2)cc1","C15H16O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O5","gaseous state","COc1cc(C([O])CO)cc(OC)c1O","C10H14O5","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O5","gaseous state","COc1cc(C(O)C[O])cc(OC)c1O","C10H14O5","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O5","gaseous state","COc1cc(C(O)CCO)[c]c(O)c1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O5","gaseous state","COc1cc(O)cc(C(O)C([O])CO)c1","C10H14O5","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O5","gaseous state","COc1cc(C([O])C(O)CO)ccc1O","C10H14O5","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O5","gaseous state","COc1cc(CC(O)C[O])cc(O)c1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O5","gaseous state","CCC(O)C(O)c1[c]c(O)c(O)c(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O5","gaseous state","[O]CCC(O)C(O)c1cc(O)cc(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O5","gaseous state","CCC(O)C([O])c1cc(O)c(O)c(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O5","gaseous state","OC[CH]C(O)C(O)c1cc(O)cc(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O5","gaseous state","COc1cc(C(O)CCO)cc([O])c1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O5","gaseous state","COc1cc(C(O)C(C)O)cc(O)c1[O]","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O5","gaseous state","[O]c1cc(CC(O)CCO)cc(O)c1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H14O5","gaseous state","COc1cc(C(O)CCO)cc(O)c1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H14O5","gaseous state","COc1cc(CC(O)CO)cc(O)c1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C14H13O3","gaseous state","Oc1cc(O)cc(C[CH]Oc2ccccc2)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C14H14O3","gaseous state","COc1cc(C)cc(Oc2ccccc2)c1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C14H14O3","gaseous state","CC(O)c1ccc(Oc2ccccc2O)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O4","gaseous state","CCC(O)C(O)c1cc(OC)[c]c(OC)c1","C12H18O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O4","gaseous state","COc1cc(OC)cc(C([O])CCCO)c1","C12H18O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O4","gaseous state","CCC([O])C(O)c1cc(OC)cc(OC)c1","C12H18O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O4","gaseous state","COc1cc(OC)cc(C(O)C[CH]CO)c1","C12H18O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O4","gaseous state","C[CH]C(O)Cc1cc(OC)c(O)c(OC)c1","C12H18O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O4","gaseous state","CCC(O)Cc1cc(OC)c([O])c(OC)c1","C12H18O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H18O2","gaseous state","CCOc1ccccc1-c1ccccc1OCC","C16H18O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H18O2","gaseous state","CCc1ccc(OC(C)c2ccc(O)cc2)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O6","gaseous state","[O]C(c1cc(O)c(O)c(O)c1)C(O)CO","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O5","gaseous state","COc1[c]c(CC(O)CO)cc(OC)c1O","C11H16O5","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O5","gaseous state","COc1cc(C(O)CC[O])cc(OC)c1O","C11H16O5","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O5","gaseous state","COc1cc(OC)cc(C(O)C(O)C[O])c1","C11H16O5","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O5","gaseous state","COc1cc(C([O])C(C)O)cc(OC)c1O","C11H16O5","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O5","gaseous state","COc1cc(C(O)C(O)CCO)[c]cc1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O5","gaseous state","COc1cc(O)cc(C([O])C(O)CCO)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O5","gaseous state","COc1cc(CC(O)CC[O])cc(O)c1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O5","gaseous state","[CH2]CC(O)C(O)c1cc(O)c(O)c(OC)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O5","gaseous state","COc1cc(C(O)C(O)CCO)ccc1[O]","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O5","gaseous state","COc1cc([CH]C(O)CCO)cc(O)c1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H16O5","gaseous state","COc1cc(C(O)CCO)cc(OC)c1O","C11H16O5","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H16O5","gaseous state","COc1cc(O)cc(C(O)C(O)CCO)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H16O3","gaseous state","COc1cccc(OC)c1OCc1ccccc1","C15H16O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H16O3","gaseous state","OCCCc1ccc(Oc2ccccc2O)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H16O3","gaseous state","CCC(O)c1ccc(O)c(Oc2ccccc2)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H16O3","gaseous state","CC(Cc1cc(O)cc(O)c1)Oc1ccccc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H19O2","gaseous state","CCOc1ccc(C[CH]c2ccccc2)cc1OC","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H20O2","gaseous state","COc1cc(OC)cc(C(C)Cc2ccccc2)c1","C17H20O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","CCCC(O)c1[c]cc(O)cc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O6","gaseous state","[O]CCC(O)C(O)c1cc(O)c(O)c(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H14O6","gaseous state","OCCC(O)C(O)c1cc(O)c(O)c(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O5","gaseous state","COc1cc(C([CH]O)CO)cc(OC)c1OC","C12H18O5","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O5","gaseous state","COc1cc(OC)cc(C(O)C([O])CCO)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O5","gaseous state","COc1cc(CC(O)[CH]CO)cc(OC)c1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O5","gaseous state","COc1cc(C(O)CCCO)cc(OC)c1[O]","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O5","gaseous state","CCC(O)C(O)c1cc(OC)c([O])c(OC)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H18O3","gaseous state","COc1cccc(O)c1OC(C)Cc1ccccc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C18H22O2","gaseous state","CCOc1ccc(CC(C)c2ccccc2)cc1OC","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O6","gaseous state","COc1cc(C([O])C(O)CCO)cc(O)c1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O6","gaseous state","COc1cc(C(O)C(O)[CH]CO)cc(O)c1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H16O4","gaseous state","COc1cc(CO)ccc1Oc1cc(C)ccc1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H16O4","gaseous state","OCC(O)c1ccc(OCc2ccc(O)cc2)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H16O4","gaseous state","OCC(c1ccc(O)cc1)C(O)c1ccc(O)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H16O4","gaseous state","Cc1ccc(O)c(C(O)C(O)c2ccc(O)cc2)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H20O3","gaseous state","CCCc1ccc(Oc2cc(CCO)ccc2O)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H20O3","gaseous state","CCc1ccc(O)c(-c2cc(CC(C)O)ccc2O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O6","gaseous state","COc1cc(C(O)C(O)CCO)cc(OC)c1[O]","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H18O4","gaseous state","COc1cc(CCO)ccc1Oc1cc(C)ccc1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H18O4","gaseous state","COc1cc(C)cc(-c2cc(C)cc(OC)c2O)c1O","C16H18O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H18O4","gaseous state","CCC(O)c1ccc(O)c(-c2cc(CO)ccc2O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H16O5","gaseous state","COc1cc(C(O)C(O)Oc2ccccc2)ccc1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H16O5","gaseous state","OCC(O)c1ccc(OC(O)c2ccc(O)cc2)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H20O4","gaseous state","CCC(O)c1ccc(O)c(Oc2ccc(CCO)cc2)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H18O5","gaseous state","OCCC(O)c1ccc(O)c(Oc2ccc(CO)cc2)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H18O5","gaseous state","OCC(O)c1ccc(O)c(C(O)Cc2ccc(O)cc2)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H20O5","gaseous state","CCC(O)c1cc(OC)c(O)c(Oc2ccccc2OC)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H20O5","gaseous state","OCC(Cc1ccc(O)cc1)Oc1ccc(C(O)CO)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H20O5","gaseous state","OCC(O)Cc1ccc(OC(O)Cc2ccc(O)cc2)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H18O6","gaseous state","COc1cccc(Oc2ccc(C(O)C(O)CO)cc2)c1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H18O6","gaseous state","OCC(O)c1ccc(O)c(-c2cc(C(O)CO)ccc2O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C18H22O5","gaseous state","OCC(O)Cc1ccc(OC(CO)Cc2ccc(O)cc2)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H20O6","gaseous state","COc1cc(CCO)cc(Oc2ccc(C(O)CO)cc2)c1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H20O6","gaseous state","OCC(O)c1ccc(OC(c2ccc(O)cc2)C(O)CO)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H20O6","gaseous state","OCCC(O)c1ccc(O)c(C(O)C(O)c2ccc(O)cc2)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C19H24O5","gaseous state","CCCc1ccc(OC(CO)c2ccc(O)c(OC)c2)c(OC)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C19H24O5","gaseous state","COc1cc(CC(CO)CCc2ccc(O)cc2)cc(OC)c1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C18H22O6","gaseous state","COc1cc(CC(O)Oc2ccc(CCO)cc2)cc(OC)c1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C18H22O6","gaseous state","COc1cc(C(O)C(C)O)ccc1OC(CO)c1ccc(O)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C18H22O6","gaseous state","COc1cc(C(O)C(O)Oc2ccc(CCCO)cc2)ccc1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C18H22O6","gaseous state","OCC(Cc1ccc(O)cc1)c1cc(C(O)C(O)CO)ccc1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C20H26O5","gaseous state","CCC(O)c1cc(OC)c(O)c(C(C)Cc2ccc(O)c(OC)c2)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C19H24O6","gaseous state","COc1cc(CC(CO)CC(O)c2ccc(O)cc2)cc(OC)c1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C19H24O6","gaseous state","COc1cc(CC(C)O)ccc1Oc1cc(C(O)C(C)O)ccc1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C18H20O7","gaseous state","COc1ccccc1OC(C=O)C(O)c1cc(OC)c(O)c(OC)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C18H22O7","gaseous state","OCC(O)C(O)c1ccc(OC(CO)C(O)c2ccc(O)cc2)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C20H22O6","gaseous state","COc1cc([CH]OCC2[CH]COC2c2ccc(O)c(OC)c2)ccc1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C20H24O6","gaseous state","COc1cc(C2CC(C(OC)c3ccc(O)c(OC)c3)CO2)ccc1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C20H26O6","gaseous state","COc1cc(C(O)C(C)Oc2ccc(CCCO)cc2OC)ccc1O","C20H26O6","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C20H26O6","gaseous state","COc1cc(CC(C)O)ccc1Oc1cc(CC(C)O)cc(OC)c1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C19H24O7","gaseous state","COc1cc(CCCO)cc(Oc2ccc(C(O)C(O)CO)cc2)c1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C21H28O6","gaseous state","CCCc1ccc(OC(CO)Cc2cc(OC)c(O)c(OC)c2)c(OC)c1","C21H28O6","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C20H26O7","gaseous state","COc1cc(CC(CO)Oc2c(OC)cc(CCO)cc2OC)ccc1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C20H26O7","gaseous state","COc1cc(CC(O)c2cc(CCCO)cc(OC)c2O)cc(OC)c1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C20H26O7","gaseous state","COc1cc(CC(CO)C(CO)C(O)c2ccc(O)c(OC)c2)ccc1O","C20H26O7","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C23H24O6","gaseous state","COc1cc(C(Oc2ccccc2)C(CO)Oc2ccccc2)cc(OC)c1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C21H28O7","gaseous state","CCC(Oc1c(OC)cc(C(O)C(C)O)cc1OC)c1ccc(O)c(OC)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C20H26O8","gaseous state","COc1cc(CCO)cc(Oc2c(OC)cc(C(O)C(C)O)cc2OC)c1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C20H26O9","gaseous state","COc1cc(C(O)C(O)CO)cc(OC)c1Oc1cc(CC(O)CO)ccc1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C24H26O7","gaseous state","COc1cc(C(Oc2ccccc2OC)C(CO)Oc2ccccc2OC)ccc1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C22H30O8","gaseous state","CCC(O)c1cc(OC)c(OC(CCO)c2cc(OC)c(O)c(OC)c2)c(OC)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C25H28O8","gaseous state","COc1cc(C(Oc2ccccc2OC)C(CO)Oc2c(OC)cccc2OC)ccc1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C26H30O9","gaseous state","COc1cc(C(Oc2c(OC)cccc2OC)C(CO)Oc2c(OC)cccc2OC)ccc1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H14O2","gaseous state","CC1COc2ccccc2-c2ccccc2O1","C15H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C19H24O6","gaseous state","COc1cccc(C(CO)Cc2cc(OC)c(OC)c(OC)c2)c1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C24H26O7","gaseous state","COc1ccccc1OC(c1ccc(O)cc1)C(CO)Oc1c(OC)cccc1OC","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H16O3","gaseous state","OCC(O)c1ccc(OCc2ccccc2)cc1","C15H16O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C14H14O2","gaseous state","OCc1ccc(OCc2ccccc2)cc1","C14H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H18O2","gaseous state","OCCCc1ccc(OCc2ccccc2)cc1","C16H18O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C18H22","gaseous state","CCCc1cccc(-c2cccc(CCC)c2)c1","C18H22","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H16O","gaseous state","OCCCc1cccc(-c2ccccc2)c1","C15H16O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C14H14","gaseous state","Cc1cccc(-c2cccc(C)c2)c1","C14H14","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H16","gaseous state","CCCc1ccc(-c2ccccc2)cc1","C15H16","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C14H14O","gaseous state","OCCc1ccc(-c2ccccc2)cc1","C14H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H5O","gaseous state","Oc1[c]cccc1","C6H6O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H20O3","gaseous state","COc1ccc(C)cc1-c1cc(C)cc(OC)c1OC","C17H20O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","COc1[c]cc(C)cc1OC","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H10O2","gaseous state","Oc1cccc(-c2cccc(O)c2)c1","C12H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C24H26O","gaseous state","CC(Cc1ccccc1)C(C)Cc1ccccc1Oc1ccccc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O3","gaseous state","C[CH]C(C)Cc1cc(O)c(OC)c(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15","gaseous state","C[CH]C(C)Cc1ccccc1","C11H16","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H15O","gaseous state","C[CH]Cc1ccccc1Oc1ccccc1","C15H16O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","[CH2]c1cc(OC)c(OC)c(OC)c1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C18H21","gaseous state","[CH2]C(C)C(C)Cc1cccc(-c2ccccc2)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H11","gaseous state","C[CH]C(C)C","C5H12","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O4","gaseous state","[O]c1cccc(C(O)C(O)CO)c1","C9H12O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O2","gaseous state","[O]c1cccc(CO)c1","C7H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","[O]c1cccc(CCO)c1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H16O4","gaseous state","OCC(O)C(O)c1cccc(Oc2ccccc2)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H16O2","gaseous state","OCCCc1cccc(Oc2ccccc2)c1","C15H16O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H16O4","gaseous state","OCC(O)C(O)c1ccc(Oc2ccccc2)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C14H14O2","gaseous state","OCCc1ccc(Oc2ccccc2)cc1","C14H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C18H14O2","gaseous state","c1ccc(Oc2ccccc2Oc2ccccc2)cc1","C18H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C23H24O6","gaseous state","COc1ccccc1OC(CO)C(Oc1ccccc1OC)c1ccc(O)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H20O5","gaseous state","COc1cc(CC(CO)c2cccc(OC)c2O)ccc1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C18H20O7","gaseous state","COc1cc(C(O)C(C=O)Oc2c(OC)cccc2OC)ccc1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H12O4","gaseous state","O=CC(Oc1ccccc1)C(=O)c1ccc(O)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C23H24O6","gaseous state","COc1cc(C(Oc2ccccc2)C(CO)Oc2ccccc2OC)ccc1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H20O","gaseous state","CCc1ccc(OC(C)Cc2ccccc2)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H20O2","gaseous state","CC(Cc1ccccc1)Oc1ccc(CCO)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C18H22O3","gaseous state","CC(Cc1ccccc1)Oc1ccc(C(O)CCO)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H19O3","gaseous state","OCC(O)Cc1ccc(O[CH]Cc2ccccc2)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H17O3","gaseous state","OCC(O)c1ccc(O[CH]Cc2ccccc2)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O3","gaseous state","[CH2]C(C)Oc1ccc(CC(O)CO)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O2","gaseous state","[CH2]C(C)Oc1ccc(CCO)cc1","C11H16O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O2","gaseous state","C[CH]Oc1ccc(CC(C)O)cc1","C11H16O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O","gaseous state","C[CH]Oc1ccc(CC)cc1","C10H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H19O3","gaseous state","C[CH]Cc1ccc(Oc2c(OC)cccc2OC)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","COc1ccc(CC(C)[O])cc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H15O2","gaseous state","COc1ccc(C[CH]Oc2ccccc2)cc1","C15H16O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H20O2","gaseous state","CCOc1ccc(CC(C)Oc2ccccc2)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H18O2","gaseous state","COc1ccc(C(C)Cc2ccccc2)cc1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H15O3","gaseous state","COc1c(O)cc([CH]Cc2ccccc2)cc1O","C15H16O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H15O","gaseous state","COc1ccc([CH]Cc2ccccc2)cc1","C15H16O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O","gaseous state","[CH2]C(C)c1ccc(O)cc1","C9H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H16O","gaseous state","CC(Cc1ccccc1)c1ccc(O)cc1","C15H16O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O4","gaseous state","[CH2]C(CO)c1cc(OC)c(OC)c(OC)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C3H8O","gaseous state","CC(C)O","C3H8O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C3H7O3","gaseous state","[O]C(CO)CO","C3H8O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","OC[C](O)c1ccccc1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H12O3","gaseous state","OCC(O)C(O)c1ccccc1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","OCC(O)Cc1[c]cccc1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O","gaseous state","OCCc1[c]cccc1","C8H10O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","OCCOc1cc[c]cc1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","C[C](CO)Oc1ccccc1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","[CH2]Oc1ccc(C(O)CC)cc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","[CH2]Oc1ccc(CCCO)cc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O","gaseous state","[CH2]Oc1ccc(CC)cc1","C9H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H17O3","gaseous state","[CH2]c1ccc(Oc2c(OC)cc(C)cc2OC)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C13H11O","gaseous state","Cc1ccc(Oc2cc[c]cc2)cc1","C13H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C13H11O2","gaseous state","COc1ccccc1Oc1cc[c]cc1","C13H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C14H14O","gaseous state","CC(Oc1ccccc1)c1ccccc1","C14H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C13H12O2","gaseous state","OC(Oc1ccccc1)c1ccccc1","C13H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H16O2","gaseous state","OCCC(Oc1ccccc1)c1ccccc1","C15H16O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","C[C](O)Oc1ccccc1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O4","gaseous state","OCC(O)[C](O)Oc1ccccc1","C9H12O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C13H12O2","gaseous state","Oc1cccc(COc2ccccc2)c1","C13H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H16O","gaseous state","OCC(Cc1ccccc1)c1ccccc1","C15H16O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O","gaseous state","Cc1ccc(C[CH]O)cc1","C9H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C14H13O","gaseous state","O[C](Cc1ccccc1)c1ccccc1","C14H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C14H13O","gaseous state","OC([CH]c1ccccc1)c1ccccc1","C14H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H20O","gaseous state","CCOc1ccccc1C(C)Cc1ccccc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C22H22O","gaseous state","CC(Cc1ccccc1)c1ccccc1OCc1ccccc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C21H20O","gaseous state","CC(Cc1ccccc1)c1ccccc1Oc1ccccc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C13H11O","gaseous state","[c]1ccccc1OCc1ccccc1","C13H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H15O","gaseous state","C[CH]c1ccccc1OCc1ccccc1","C15H16O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C14H13O","gaseous state","C[CH]c1ccccc1Oc1ccccc1","C14H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O","gaseous state","C[CH]c1ccccc1OCC","C10H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O","gaseous state","C[CH]c1ccccc1OC","C9H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O","gaseous state","[CH2]C(C)c1ccccc1OC","C10H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O","gaseous state","[CH2]C(C)c1ccccc1OCC","C11H16O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H15O","gaseous state","[CH2]C(C)c1ccccc1Oc1ccccc1","C15H16O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H17O","gaseous state","[CH2]C(C)c1ccccc1OCc1ccccc1","C16H18O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C14H13O","gaseous state","Oc1ccccc1[CH]Cc1ccccc1","C14H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H17O","gaseous state","CCOc1ccccc1[CH]Cc1ccccc1","C16H18O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H15O","gaseous state","COc1ccccc1[CH]Cc1ccccc1","C15H16O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C21H19O","gaseous state","[CH](Cc1ccccc1)c1ccccc1OCc1ccccc1","C21H20O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C20H17O","gaseous state","[CH](Cc1ccccc1)c1ccccc1Oc1ccccc1","C20H18O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H18O","gaseous state","CC(Cc1ccccc1)c1ccc(CO)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C18H22","gaseous state","CCCc1ccc(C(C)Cc2ccccc2)cc1","C18H22","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C18H22O2","gaseous state","CC(Cc1ccccc1)c1ccc(CC(O)CO)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C18H22O3","gaseous state","CC(Cc1ccccc1)c1ccc(C(O)C(O)CO)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C18H22O2","gaseous state","CC(Cc1ccccc1)c1ccc(C(O)CCO)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H20","gaseous state","CCc1ccc(C(C)Cc2ccccc2)cc1","C17H20","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H20O","gaseous state","CC(O)c1ccc(C(C)Cc2ccccc2)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C18H22O","gaseous state","CC(O)Cc1ccc(C(C)Cc2ccccc2)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H20O","gaseous state","CC(Cc1ccccc1)c1ccc(CCO)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H18","gaseous state","Cc1ccc(C(C)Cc2ccccc2)cc1","C16H18","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C18H22O","gaseous state","CCC(O)c1ccc(C(C)Cc2ccccc2)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C18H22O","gaseous state","CC(Cc1ccccc1)c1ccc(CCCO)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H20O2","gaseous state","CC(Cc1ccccc1)c1ccc(C(O)CO)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17","gaseous state","[CH2]C(C)c1ccc(CCC)cc1","C12H18","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O","gaseous state","[CH2]C(C)c1ccc(CO)cc1","C10H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O2","gaseous state","[CH2]C(C)c1ccc(C(O)CO)cc1","C11H16O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O","gaseous state","[CH2]C(C)c1ccc(C(C)O)cc1","C11H16O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15","gaseous state","[CH2]C(C)c1ccc(CC)cc1","C11H16","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O2","gaseous state","[CH2]C(C)c1ccc(C(O)CCO)cc1","C12H18O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13","gaseous state","[CH2]C(C)c1ccc(C)cc1","C10H14","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O","gaseous state","[CH2]C(C)c1ccc(CCO)cc1","C11H16O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O","gaseous state","[CH2]C(C)c1ccc(CC(C)O)cc1","C12H18O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O","gaseous state","[CH2]C(C)c1ccc(CCCO)cc1","C12H18O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O","gaseous state","[CH2]C(C)c1ccc(C(O)CC)cc1","C12H18O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O3","gaseous state","[CH2]C(C)c1ccc(C(O)C(O)CO)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O2","gaseous state","[CH2]C(C)c1ccc(CC(O)CO)cc1","C12H18O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13","gaseous state","C[CH]c1ccc(CC)cc1","C10H14","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O","gaseous state","C[CH]c1ccc(C(C)O)cc1","C10H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O","gaseous state","C[CH]c1ccc(CO)cc1","C9H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15","gaseous state","C[CH]c1ccc(CCC)cc1","C11H16","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","C[CH]c1ccc(C(O)CO)cc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O","gaseous state","C[CH]c1ccc(CCCO)cc1","C11H16O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O2","gaseous state","C[CH]c1ccc(CC(O)CO)cc1","C11H16O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O","gaseous state","C[CH]c1ccc(C(O)CC)cc1","C11H16O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O3","gaseous state","C[CH]c1ccc(C(O)C(O)CO)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O","gaseous state","C[CH]c1ccc(CCO)cc1","C10H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11","gaseous state","C[CH]c1ccc(C)cc1","C9H12","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O2","gaseous state","C[CH]c1ccc(C(O)CCO)cc1","C11H16O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O","gaseous state","C[CH]c1ccc(CC(C)O)cc1","C11H16O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H19O2","gaseous state","OCCC(O)c1ccc([CH]Cc2ccccc2)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H19O","gaseous state","OCCCc1ccc([CH]Cc2ccccc2)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H19O","gaseous state","CCC(O)c1ccc([CH]Cc2ccccc2)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H19O2","gaseous state","OCC(O)Cc1ccc([CH]Cc2ccccc2)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H19O3","gaseous state","OCC(O)C(O)c1ccc([CH]Cc2ccccc2)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H15","gaseous state","Cc1ccc([CH]Cc2ccccc2)cc1","C15H16","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H17O","gaseous state","OCCc1ccc([CH]Cc2ccccc2)cc1","C16H18O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H19O","gaseous state","CC(O)Cc1ccc([CH]Cc2ccccc2)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H17O","gaseous state","CC(O)c1ccc([CH]Cc2ccccc2)cc1","C16H18O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H17","gaseous state","CCc1ccc([CH]Cc2ccccc2)cc1","C16H18","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H17O2","gaseous state","OCC(O)c1ccc([CH]Cc2ccccc2)cc1","C16H18O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H19","gaseous state","CCCc1ccc([CH]Cc2ccccc2)cc1","C17H20","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H15O","gaseous state","OCc1ccc([CH]Cc2ccccc2)cc1","C15H16O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H19O2","gaseous state","CC(O)C(O)c1ccc([CH]Cc2ccccc2)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C19H24O3","gaseous state","COc1cc(C(C)O)cc(C(C)Cc2ccccc2)c1OC","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C18H22O3","gaseous state","COc1cc(CO)cc(C(C)Cc2ccccc2)c1OC","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C19H24O2","gaseous state","CCc1cc(OC)c(OC)c(C(C)Cc2ccccc2)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C18H22O2","gaseous state","COc1cc(C)cc(C(C)Cc2ccccc2)c1OC","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H18O2","gaseous state","COc1c(O)cccc1C(C)Cc1ccccc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H18O2","gaseous state","COc1ccc(CC(C)c2ccccc2)cc1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H16O","gaseous state","CC(Cc1ccc(O)cc1)c1ccccc1","C15H16O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H20O","gaseous state","CCOc1ccc(CC(C)c2ccccc2)cc1","C17H20O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H20O2","gaseous state","CCOc1ccc(CC(C)c2ccccc2)cc1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H18O3","gaseous state","COc1c(O)cc(CC(C)c2ccccc2)cc1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H15O","gaseous state","COc1ccc(C[CH]c2ccccc2)cc1","C15H16O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H17O","gaseous state","CCOc1ccc(C[CH]c2ccccc2)cc1","C16H18O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C16H17O2","gaseous state","CCOc1ccc(C[CH]c2ccccc2)cc1O","C16H18O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H15O3","gaseous state","COc1c(O)cc(C[CH]c2ccccc2)cc1O","C15H16O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H15O2","gaseous state","COc1ccc(C[CH]c2ccccc2)cc1O","C15H16O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C14H13O","gaseous state","Oc1ccc(C[CH]c2ccccc2)cc1","C14H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O2","gaseous state","C[CH]Cc1ccc(OCC)c(O)c1","C11H16O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","C[CH]Cc1ccc(OC)c(O)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H5O3","gaseous state","Oc1c[c]cc(O)c1O","C6H6O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H5O2","gaseous state","Oc1c[c]ccc1O","C6H6O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","CCOc1cc[c]cc1O","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","[CH2]c1ccc(OCC)c(O)c1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","[CH2]c1ccc(OC)c(O)c1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H16O","gaseous state","CC(Cc1ccccc1)c1cccc(O)c1","C15H16O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O","gaseous state","C[CH]c1cccc(O)c1","C8H10O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H15O","gaseous state","COc1cccc([CH]Cc2ccccc2)c1","C15H16O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C14H13O","gaseous state","Oc1cccc([CH]Cc2ccccc2)c1","C14H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O","gaseous state","[CH2]C(C)c1cccc(O)c1","C9H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","[CH2]CC(O)Cc1cccc(O)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","CCC(O)C([O])c1cccc(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H12O2","gaseous state","CC(O)Cc1ccc(O)cc1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","C[CH]C(O)Cc1ccc(O)cc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O5","gaseous state","COc1cc(C([O])CCCO)cc(O)c1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","O[CH]Cc1ccc(O)cc1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","OC[CH]CCc1cccc(O)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","CCC(O)c1[c]cc(O)cc1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","OC[CH]CC(O)c1ccc(O)cc1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","C[CH]C(O)c1cccc(O)c1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H14O2","gaseous state","CCC(O)Cc1cccc(O)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O3","gaseous state","[O]C(CO)c1ccc(O)cc1","C8H10O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H10O3","gaseous state","OCC(O)c1cccc(O)c1","C8H10O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","COc1cc(O)[c]c(CCCO)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","[O]CCCC(O)c1ccc(O)cc1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H12O3","gaseous state","OCCC(O)c1cccc(O)c1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H5O3","gaseous state","[O]c1cccc(O)c1O","C6H6O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H14O2","gaseous state","OCCCCc1ccc(O)cc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","CCC(O)Cc1[c]ccc(O)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H12O4","gaseous state","OCC(O)C(O)c1ccc(O)cc1","C9H12O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","OC[CH]Cc1cccc(O)c1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","[O]C(CO)Cc1ccc(O)cc1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","OC[CH]C(O)C(O)c1cccc(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","COc1cccc(CCC[O])c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O4","gaseous state","[O]C(CO)C(O)c1ccc(O)cc1","C9H12O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H14O2","gaseous state","CCCC(O)c1cccc(O)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O4","gaseous state","OCC(O)C(O)c1[c]cc(O)cc1","C9H12O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H10O2","gaseous state","OCCc1ccc(O)cc1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","CCC(O)Cc1c[c]cc(O)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O3","gaseous state","COc1cccc(C([O])CCCO)c1","C11H16O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H12O2","gaseous state","CCC(O)c1ccc(O)cc1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H8O3","gaseous state","OCc1cc(O)cc(O)c1","C7H8O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","COc1cccc(C[CH]CO)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","[CH2]CC(O)c1cccc(O)c1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H10O2","gaseous state","CC(O)c1ccc(O)cc1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","CCC(O)c1c[c]c(O)cc1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H5O2","gaseous state","[O]c1cccc(O)c1","C6H6O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H8O2","gaseous state","OCc1cccc(O)c1","C7H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H6O2","gaseous state","Oc1ccccc1O","C6H6O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O4","gaseous state","COc1[c]c(CCCCO)cc(O)c1O","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","C[CH]CCc1cc(O)c(O)c(O)c1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H12O2","gaseous state","OCCCc1cccc(O)c1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","CCC(O)[CH]c1cccc(O)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","CC[CH]C(O)c1ccc(O)cc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O2","gaseous state","O[CH]c1ccc(O)cc1","C7H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","CCC(O)c1cc[c]c(O)c1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H18O4","gaseous state","COc1cc(CC(O)CCO)cc(OC)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","CCC(O)Cc1[c]c(O)ccc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","COc1[c]c(C)cc(O)c1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H14O2","gaseous state","OCCCCc1cccc(O)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H12O3","gaseous state","OCCC(O)c1ccc(O)cc1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H12O4","gaseous state","OCC(O)C(O)c1cccc(O)c1","C9H12O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H6O3","gaseous state","Oc1cccc(O)c1O","C6H6O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","CCC(O)Cc1[c]cc(O)cc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","OC[CH]Cc1ccc(O)cc1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O2","gaseous state","OCc1cc[c]c(O)c1","C7H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","COc1c[c]cc(CCCO)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","C[CH]C(O)c1ccc(O)cc1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H14O2","gaseous state","CCC(O)Cc1ccc(O)cc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O4","gaseous state","COc1cc(C[CH]CO)cc(OC)c1O","C11H16O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H6O2","gaseous state","Oc1cccc(O)c1","C6H6O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","CCC(O)C([O])c1ccc(O)cc1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","[CH2]CC(O)Cc1ccc(O)cc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H12O2","gaseous state","CC(O)Cc1cccc(O)c1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","C[CH]C(O)Cc1cccc(O)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","OC[CH]CCc1ccc(O)cc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","CCC(O)c1[c]ccc(O)c1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O","gaseous state","CC[CH]C(O)c1ccccc1","C10H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H10O2","gaseous state","CC(O)c1cccc(O)c1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","CCC(O)c1c[c]cc(O)c1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","[CH2]CC(O)c1ccc(O)cc1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H8O2","gaseous state","OCc1ccc(O)cc1","C7H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O3","gaseous state","OCC(O)c1cc[c]c(O)c1","C8H10O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H12O3","gaseous state","OCC(O)Cc1ccc(O)cc1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H12O2","gaseous state","OCCCc1ccc(O)cc1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","CCC(O)Cc1c[c]c(O)cc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","OC[CH]C(O)Cc1cccc(O)c1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H14O3","gaseous state","OCCC(O)Cc1cccc(O)c1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H12O2","gaseous state","CCC(O)c1cccc(O)c1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","C[CH]CC(O)c1cccc(O)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","CCC(O)Cc1cc[c]c(O)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O3","gaseous state","COc1cc(C[CH]CO)cc(OC)c1","C11H16O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","CCC(O)[CH]c1ccc(O)cc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","CCC(O)c1[c]c(O)ccc1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O4","gaseous state","OCC(O)C(O)c1[c]ccc(O)c1","C9H12O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H10O2","gaseous state","OCCc1cccc(O)c1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H14O2","gaseous state","CCCC(O)c1ccc(O)cc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O","gaseous state","CCCc1[c]c(O)ccc1","C9H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O","gaseous state","CCCC(O)c1c[c]ccc1","C10H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O","gaseous state","[CH2]CCc1cccc(O)c1","C9H12O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H5O2","gaseous state","Oc1[c]cccc1O","C6H6O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","[CH2]Cc1cc(OC)cc(OC)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O3","gaseous state","CCCCc1cc([O])c(O)c(OC)c1","C11H16O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H5O3","gaseous state","Oc1[c]ccc(O)c1O","C6H6O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H5O2","gaseous state","Oc1[c]ccc(O)c1","C6H6O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","[CH2]Cc1ccc(O)c(OC)c1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","[CH2]C(O)Cc1cccc(O)c1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","OCCC(O)C(O)c1c[c]cc(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","[O]C(CCO)c1cccc(O)c1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","CCCC(O)c1[c]c(O)ccc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","OCCCc1[c]c(O)ccc1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","OC[CH]c1cccc(O)c1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O5","gaseous state","OCCC(O)C(O)c1cc(O)[c]c(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","OCC(O)Cc1[c]cc(O)cc1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","[CH2]C(O)c1ccc(O)cc1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","OCCc1[c]c(O)ccc1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","CC(O)Cc1c[c]cc(O)c1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","CCc1[c]c(OC)c(O)c(O)c1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O2","gaseous state","OCc1[c]c(O)ccc1","C7H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","CCCC(O)c1c[c]cc(O)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","OCCCc1c[c]cc(O)c1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","[O]CC(O)Cc1cccc(O)c1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C11H15O3","gaseous state","C[CH]C(O)Cc1ccc(O)c(OC)c1","C11H16O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","CC(O)c1c[c]c(O)cc1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","OCCC(O)Cc1[c]cc(O)cc1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O2","gaseous state","OCc1c[c]cc(O)c1","C7H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","OCC[CH]c1cccc(O)c1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O3","gaseous state","CCc1[c]c(O)c(O)c(O)c1","C8H10O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O","gaseous state","CCCc1cc[c]c(OC)c1","C10H14O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","CC(O)c1cc[c]c(O)c1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","OCCCCc1[c]ccc(O)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O3","gaseous state","O[CH]C(O)c1ccc(O)cc1","C8H10O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","CC(O)Cc1[c]c(O)ccc1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","OCCc1c[c]cc(O)c1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","CC(O)c1[c]cc(O)cc1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","OCCC[CH]c1ccc(O)cc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","OCCC(O)Cc1cc[c]c(O)c1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","OCCCc1[c]ccc(O)c1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","CCCC(O)c1[c]ccc(O)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O3","gaseous state","OCC(O)c1[c]c(O)ccc1","C8H10O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","OCCc1[c]ccc(O)c1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","O[CH]Cc1cccc(O)c1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","OCCCCc1c[c]cc(O)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","[O]CCC(O)C(O)c1cccc(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O2","gaseous state","OCc1[c]ccc(O)c1","C7H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","C[CH]CC(O)c1ccc(O)cc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","OCC[CH]Cc1ccc(O)cc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O2","gaseous state","O[CH]c1cccc(O)c1","C7H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O3","gaseous state","CCCCc1[c]c(OC)c(O)c(OC)c1","C12H18O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","OCCC[CH]c1cccc(O)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","[O]C(CCCO)c1ccc(O)cc1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","[O]CCC(O)c1cccc(O)c1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","CC(O)C([O])c1cccc(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O3","gaseous state","[O]CC(O)c1ccc(O)cc1","C8H10O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","CC(O)Cc1[c]ccc(O)c1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C12H17O2","gaseous state","CCCCc1[c]c(OC)cc(OC)c1","C12H18O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","OCCCCc1[c]c(O)ccc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H14O7","gaseous state","COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O","C17H14O7","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C17H20O4","gaseous state","COc1cccc(OC)c1OC(C)Cc1ccc(O)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","OCCCc1cc[c]c(O)c1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O2","gaseous state","OCc1c[c]c(O)cc1","C7H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","OC[CH]c1ccc(O)cc1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","CCCC(O)c1cc[c]c(O)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","OCCCC(O)c1cc[c]c(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","OCCCCc1[c]cc(O)cc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","OCCc1c[c]c(O)cc1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O3","gaseous state","O[CH]C(O)c1cccc(O)c1","C8H10O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","CCCC(O)c1c[c]c(O)cc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O4","gaseous state","[O]C(c1ccc(O)cc1)C(O)CO","C9H12O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","OCCCc1c[c]c(O)cc1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","[CH2]CCc1cc(O)cc(OC)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","OCCc1cc[c]c(O)c1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O5","gaseous state","[O]C(CCCO)c1cc(O)c(O)c(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","CC(O)c1c[c]cc(O)c1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","OCCC(O)C(O)c1cc[c]c(O)c1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","CC(O)Cc1c[c]c(O)cc1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","[CH2]C(O)c1cccc(O)c1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","OCC[CH]c1ccc(O)cc1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","CC(O)[CH]c1ccc(O)cc1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","CC(O)[CH]c1cccc(O)c1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","CC(O)Cc1cc[c]c(O)c1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","OCCC(O)C(O)c1c[c]c(O)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","[CH2]C(O)Cc1ccc(O)cc1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","CC(O)c1[c]c(O)ccc1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O4","gaseous state","[O]CC(O)C(O)c1cccc(O)c1","C9H12O4","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","CC(O)Cc1[c]cc(O)cc1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O3","gaseous state","[O]CC(O)c1cccc(O)c1","C8H10O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O3","gaseous state","OCC(O)[CH]c1cccc(O)c1","C9H12O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","OCC[CH]Cc1cccc(O)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","OCCc1[c]cc(O)cc1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C9H11O2","gaseous state","CCCc1[c]c(O)c(O)cc1","C9H12O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","OCCCCc1c[c]c(O)cc1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O2","gaseous state","OCc1[c]cc(O)cc1","C7H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O4","gaseous state","[O]CCC(O)C(O)c1ccc(O)cc1","Not available","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","OCCCCc1cc[c]c(O)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","[O]C(CCO)Cc1cccc(O)c1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O3","gaseous state","[O]CCC(O)Cc1cccc(O)c1","C10H14O3","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C8H9O2","gaseous state","CC(O)c1[c]ccc(O)c1","C8H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H7O2","gaseous state","COc1cc[c]c(O)c1","C7H8O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C10H13O2","gaseous state","CC[CH]C(O)c1cccc(O)c1","C10H14O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H10O2","gaseous state","C1CC2COCC2O1","C6H10O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C7H14","gaseous state","CC1CCC(C)C1","C7H14","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H6O","gaseous state","Cc1ccco1","C5H6O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H6O","gaseous state","Cc1ccoc1","C5H6O","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C15H16O2","gaseous state","CC(C)(c1ccc(O)cc1)c1ccc(O)cc1","C15H16O2","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C6H12","gaseous state","CC1CCCC1","C6H12","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["C5H10","gaseous state","C1CCCC1","C5H10","Gaussian","Guassian09d01","Not available","Not available","Not available","m062x (6-311++G(d,p))","Not available","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning"]
["Ru","Bul Structure Relaxation; 4x4x4 Ru 0001","Not available",null,"VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["C2H4","Ethylene Gas Phase","Not available",null,"VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["C2H6","Ethane Gas Phase","Not available",null,"VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["C3H6","Propene Gas Phase","Not available",null,"VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["C3H8","Propane Gas Phase","Not available",null,"VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH4","Methane Gas Phase","Not available",null,"VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["H2","Hydrogen Gas Phase","Not available",null,"VASP","5.4.1","Not available","Not available","Not available","PBE","Not available","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["C-CCH2_Transition","Transition State of C-CCH2>C+CCH2","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["C-C_Transition","Transition State of C-C>C+C","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["C-HC_Transition","Transition State of C-HC>C+HC","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["C-H_Transition","Transition State of C-H>C+H","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH-CC_Transition","Transition State of CH-CC>CH+CC","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH-CH2CH3_Transition","Transition State of CH-CH2CH3>CH+CH2CH3","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH-CH_Transition","Transition State of CH-CH>CH+CH","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH-C_Transition","Transition State of CH-C>CH+C","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH-HC_Transition","Transition State of CH-HC>CH+CH","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH-H_Transition","Transition State of CH-H>CH+H","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2-CCH2_Transition","Transition State of CH2-CCH2>CH2+CCH2","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2-CH2CH3_Transition","Transition State of CH2-CH2CH3>CH2+CH2CH3","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2-CH2_Transition","Transition State of CH2-CH2>CH2+CH2","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2-CH_Transition","Transition State of CH2-CH>CH2+CH","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2-C_Transition","Transition State of CH2-C>CH2+C","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2-HCCH_Transition","Transition State of CH2-HCCH>CH2+HCCH","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2-HCH2_Transition","Transition State of CH2-HCH2>CH2+HCH2","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2-HCH_Transition","Transition State of CH2-HCH>CH2+HCH","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2-HC_Transition","Transition State of CH2-HC>CH2+HC","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2-H_Transition","Transition State of CH2-H>CH2+H","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2C-CH_Transition","Transition State of CH2C-CH>CH2C+CH","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2C-C_Transition","Transition State of CH2C-C>CH2C+C","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2C-H_Transition","Transition State of CH2C-H>CH2C+H","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2CH-CH_Transition","Transition State of CH2CH-CH>CH2CH+CH","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2CH-H_Transition","Transition State of CH2CH-H>CH2CH+H","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3-CCH3_Transition","Transition State of CH3-CCH3>CH3+CCH3","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3-CH2_Transition","Transition State of CH3-CH2>CH3+CH2","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3-CHCH3_Transition","Transition State of CH3-CHCH3>CH3+CHCH3","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3-CH_Transition","Transition State of CH3-CH>CH3+CH","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3-C_Transition","Transition State of CH3-C>CH3+C","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3-H_Transition","Transition State of CH3-H>CH3+H","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3C-CH_Transition","Transition State of CH3C-CH>CH3C+CH","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3C-C_Transition","Transition State of CH3C-C>CH3C+C","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3C-HCH2_Transition","Transition State of CH3C-HCH2>CH3C+HCH2","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3C-HCH_Transition","Transition State of CH3C-HCH>CH3C+HCH","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3C-H_Transition","Transition State of CH3C-H>CH3C+H","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CCH-H_Transition","Transition State of CH3CCH-H>CH3CCH+H","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH-CH2_Transition","Transition State of CH3CH-CH2>CH3CH+CH2","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH-HCH2_Transition","Transition State of CH3CH-HCH2>CH3CH+HCH2","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH-HCH3_Transition","Transition State of CH3CH-HCH3>CH3CH+HCH3","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH-H_Transition","Transition State of CH3CH-H>CH3CH+H","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2-CH2_Transition","Transition State of CH3CH2-CH2>CH3CH2+CH2","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2-CH_Transition","Transition State of CH3CH2-CH>CH3CH2+CH","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2-C_Transition","Transition State of CH3CH2-C>CH3CH2+C","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2-H_Transition","Transition State of CH3CH2-H>CH3CH2+H","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2CH-H_Transition","Transition State of CH3CH2CH-H>CH3CH2CH+H","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2CH2-H_Transition","Transition State of CH3CH2CH2-H>CH3CH2CH2+H","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CHCH-H_Transition","Transition State of CH3CHCH-H>CH3CHCH+H","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CHCH2-H_Transition","Transition State of CH3CHCH2-H>CH3CHCH2+H","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CHC-CH_Transition","Transition State of CHC-CH>CHC+CH","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CHC-H_Transition","Transition State of CHC-H>CHC+H","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CHCH-CH_Transition","Transition State of CHCH-CH>CHCH+CH","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CHCH-H_Transition","Transition State of CHCH-H>CHCH+H","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["C-CH2CH3_Transition","Transition State of C-CH2CH3>C+CH2CH3","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["C2H4_adsorbed","Ethylene Adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["C2H6_adsorbed","Ethane Adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["C3H6_adsorbed","Propene Adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["C3H8_adsorbed","Propane Adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CCCH2_adsorbed","CCCH2 adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CC_adsorbed","CC adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2CCH2_adsorbed","CH2CCH2 adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2CCH_adsorbed","CH2CCH adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2CC_adsorbed","CH2CC adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2CH2CH2CH2CH2_adsorbed","CH2CH2CH2CH2CH2 adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2CH2_adsorbed","CH2CH2 adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2CHCH2_adsorbed","CH2CHCH2 adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2CHCHC_adsorbed","CH2CHCHC adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2CHCH_adsorbed","CH2CHCH adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2CH_adsorbed","CH2CH adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2C_adsorbed","CH2C adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2_adsorbed","CH2 adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CCH2_adsorbed","CH3CCH2 adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CCH3_adsorbed","CH3CCH3 adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CCHCH2_adsorbed","CH3CCHCH2 adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CCH_adsorbed","CH3CCH adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CC_adsorbed","CH3CC adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2CCHCH_adsorbed","CH3CH2CCHCH adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2CCH_adsorbed","CH3CH2CCH adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2CC_adsorbed","CH3CH2CC adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2CH2CCH_adsorbed","CH3CH2CH2CCH adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2CH2CC_adsorbed","CH3CH2CH2CC adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2CH2CH2CH2_adsorbed","CH3CH2CH2CH2CH2 adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2CH2CH2CH_adsorbed","CH3CH2CH2CH2CH adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2CH2CH2_adsorbed","CH3CH2CH2CH2 adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2CH2CHCH2_adsorbed","CH3CH2CH2CHCH2 adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2CH2CHCH3_adsorbed","CH3CH2CH2CHCH3 adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2CH2CHC_adsorbed","CH3CH2CH2CHC adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2CH2CH_adsorbed","CH3CH2CH2CH adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2CH2C_adsorbed","CH3CH2CH2C adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2CH2_adsorbed","CH3CH2CH2 adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2CHCCH2_adsorbed","CH3CH2CHCCH2 adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2CHCCH3_adsorbed","CH3CH2CHCCH3 adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2CHCH2CH2_adsorbed","CH3CH2CHCH2CH2 adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2CHCH2_adsorbed","CH3CH2CHCH2 adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2CHCHCH2_adsorbed","CH3CH2CHCHCH2 adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2CHCHCH3_adsorbed","CH3CH2CHCHCH3 adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2CHCH_adsorbed","CH3CH2CHCH adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2CHC_adsorbed","CH3CH2CHC adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2CH_adsorbed","CH3CH2CH adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2C_adsorbed","CH3CH2C adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH2_adsorbed","CH3CH2 adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CHCH2_adsorbed","CH3CHCH2 adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CHCH3_adsorbed","CH3CHCH3 adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CHCHC_adsorbed","CH3CHCHC adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CHCH_adsorbed","CH3CHCH adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CHC_adsorbed","CH3CHC adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CH_adsorbed","CH3CH adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3C_adsorbed","CH3C adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3_adsorbed","CH3 adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH4_adsorbed","CH4 adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CHCCH_adsorbed","CHCCH adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CHCC_adsorbed","CHCC adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CHCHCH_adsorbed","CHCHCH adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CHCH_adsorbed","CHCH adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CHC_adsorbed","CHC adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH_adsorbed","CH adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["C_adsorbed","C adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["H2_adsorbed","H2 adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["H_adsorbed","H adsorbed","Not available",null,"VASP","5.4.1","Ru","Not available",1,"PBE","Terrace","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CCC_adsorbed","CCC adsorbed-DFT calculation not provided in dataset","Not available",null,"Not available","Not available","Not available","Not available","Not available","Not available","Not available","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CCH2C_adsorbed","CCH2C adsorbed-DFT calculation not provided in dataset","Not available",null,"Not available","Not available","Not available","Not available","Not available","Not available","Not available","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CCHC_adsorbed","CCHC adsorbed-DFT calculation not provided in dataset","Not available",null,"Not available","Not available","Not available","Not available","Not available","Not available","Not available","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2CH2CH2_adsorbed","CH2CH2CH2 adsorbed-DFT calculation not provided in dataset","Not available",null,"Not available","Not available","Not available","Not available","Not available","Not available","Not available","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2CH2CH_adsorbed","CH2CH2CH adsorbed-DFT calculation not provided in dataset","Not available",null,"Not available","Not available","Not available","Not available","Not available","Not available","Not available","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2CH2C_adsorbed","CH2CH2C adsorbed-DFT calculation not provided in dataset","Not available",null,"Not available","Not available","Not available","Not available","Not available","Not available","Not available","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH2CHC_adsorbed","CH2CHC adsorbed-DFT calculation not provided in dataset","Not available",null,"Not available","Not available","Not available","Not available","Not available","Not available","Not available","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CH3CHCH2","CH3CHCH2 gas phase-DFT calculation not provided in dataset","Not available",null,"Not available","Not available","Not available","Not available","Not available","Not available","Not available","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CHCH2CH_adsorbed","CHCH2CH adsorbed-DFT calculation not provided in dataset","Not available",null,"Not available","Not available","Not available","Not available","Not available","Not available","Not available","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CHCH2C_adsorbed","CHCH2C adsorbed-DFT calculation not provided in dataset","Not available",null,"Not available","Not available","Not available","Not available","Not available","Not available","Not available","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["CHCHC_adsorbed","CHCHC adsorbed-DFT calculation not provided in dataset","Not available",null,"Not available","Not available","Not available","Not available","Not available","Not available","Not available","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling"]
["gas-h2","H2 gas","[HH]","H2","VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HA-HA-BU1","Flat and acute triangular Pt3H2 cluster with H adsorbed on Pt-A and on Pt-A, ranked #1 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HA-HA-TF1","Flat and acute triangular Pt3H2 cluster with H adsorbed on Pt-A and on Pt-A, ranked #2 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HA-HA-TF2","Flat and acute triangular Pt3H2 cluster with H adsorbed on Pt-A and between Pt-A/B, ranked #1 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HA-HAB-TF1","Flat and obtuse triangular Pt3H2 cluster with H adsorbed on Pt-A and on Pt-B, ranked #1 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HA-HB-BF1","Near linear Pt3H2 cluster with H adsorbed on Pt-A and on Pt-B, ranked #1 by total energy among similar clusters, not considered for kinetic simulations","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HA-HB-L1","Flat and acute triangular Pt3H2 cluster with H adsorbed on Pt-A and on Pt-B, ranked #1 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HA-HB-TF1","Flat and acute triangular Pt3H2 cluster with H adsorbed on Pt-A and on Pt-B, ranked #2 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HA-HB-TF2","Flat and acute triangular Pt3H2 cluster with H adsorbed on Pt-A and on Pt-B, ranked #3 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HA-HB-TF3","Upright and acute triangular Pt3H2 cluster with H adsorbed on Pt-A and on Pt-B, ranked #1 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HA-HB-TU1","Upright and acute triangular Pt3H2 cluster with H adsorbed on Pt-A and on Pt-B, ranked #2 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HA-HB-TU2","Obtuse triangular Pt3H2 cluster with H adsorbed on Pt-A and on Pt-C, ranked #1 by total energy among similar clusters, not considered for kinetic simulations","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HA-HC-B1","Obtuse triangular Pt3H2 cluster with H adsorbed on Pt-A and on Pt-C, ranked #2 by total energy among similar clusters, not considered for kinetic simulations","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HA-HC-B2","Flat and obtuse triangular Pt3H2 cluster with H adsorbed on Pt-A and on Pt-C, ranked #1 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HA-HC-BF1","Upright and obtuse triangular Pt3H2 cluster with H adsorbed on Pt-A and on Pt-C, ranked #1 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HA-HC-BU1","Upright and obtuse triangular Pt3H2 cluster with H adsorbed on Pt-A and on Pt-C, ranked #2 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HA-HC-BU2","Upright and obtuse triangular Pt3H2 cluster with H adsorbed on Pt-A and on Pt-C, ranked #3 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HA-HC-BU3","Near linear Pt3H2 cluster with H adsorbed on Pt-A and on Pt-C, ranked #1 by total energy among similar clusters, not considered for kinetic simulations","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HA-HC-L1","Upright and acute triangular Pt3H2 cluster with H adsorbed on Pt-A and on Pt-C, ranked #1 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HA-HC-TU1","Upright and obtuse triangular Pt3H2 cluster with H adsorbed between Pt-A/B and between Pt-B/C, ranked #1 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HAB-HBC-BU1","Upright and obtuse triangular Pt3H2 cluster with H adsorbed between Pt-A/B and on Pt-C, ranked #1 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HAB-HC-BU1","Upright and acute triangular Pt3H2 cluster with H adsorbed between Pt-A/B and on Pt-C, ranked #1 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HAB-HC-TU1","Flat and acute triangular Pt3H2 cluster with H adsorbed between Pt-A/C and on Pt-B, ranked #1 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HAC-HB-TF1","Upright and acute triangular Pt3H2 cluster with H adsorbed between Pt-A/C and on Pt-C, ranked #1 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HAC-HC-TU1","Flat and acute triangular Pt3H2 cluster with H adsorbed on Pt-B and on Pt-B, ranked #1 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HB-HB-TF1","Upright and acute triangular Pt3H2 cluster with H adsorbed on Pt-B and on Pt-B, ranked #1 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HB-HB-TU1","Upright and obtuse triangular Pt3H2 cluster with H adsorbed on Pt-B and on Pt-C, ranked #1 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HB-HC-BU1","Near linear Pt3H2 cluster with H adsorbed on Pt-B and on Pt-C, ranked #1 by total energy among similar clusters, not considered for kinetic simulations","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HB-HC-L1","Flat and acute triangular Pt3H2 cluster with H adsorbed on Pt-B and on Pt-C, ranked #1 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HB-HC-TF1","Flat and acute triangular Pt3H2 cluster with H adsorbed on Pt-B and on Pt-C, ranked #2 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HB-HC-TF2","Flat and acute triangular Pt3H2 cluster with H adsorbed on Pt-B and on Pt-C, ranked #3 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HB-HC-TF3","Flat and acute triangular Pt3H2 cluster with H adsorbed on Pt-B and on Pt-C, ranked #4 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HB-HC-TF4","Upright and acute triangular Pt3H2 cluster with H adsorbed on Pt-B and on Pt-C, ranked #1 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HB-HC-TU1","Upright and acute triangular Pt3H2 cluster with H adsorbed on Pt-B and on Pt-C, ranked #2 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HB-HC-TU2","Upright and acute triangular Pt3H2 cluster with H adsorbed on Pt-B and on Pt-C, ranked #3 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HB-HC-TU3","Flat and acute triangular Pt3H2 cluster with H adsorbed between Pt-B/C and on Pt-C, ranked #1 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HBC-HC-TF1","Flat and acute triangular Pt3H2 cluster with H adsorbed on Pt-C and on Pt-C, ranked #1 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HC-HC-TF1","Upright and acute triangular Pt3H2 cluster with H adsorbed on Pt-C and on Pt-C, ranked #1 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["HC-HC-TU1","Upright and obtuse triangular Pt3 cluster, ranked #1 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["BU1","Flat and acute triangular Pt3 cluster, ranked #1 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["TF1","Upright and acute triangular Pt3 cluster, ranked #1 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["TU1","Upright and acute triangular Pt3 cluster, ranked #1 by total energy among similar clusters","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["TS-HAB-HC-BU1_to_HB-HC-BU1","Transition state connecting HAB-HC-BU1 and HB-HC-BU1","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["TS-HAC-HB-TF1_to_HB-HC-TF3","Transition state connecting HAC-HB-TF1 and HB-HC-TF3","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["TS-HAC-HC-TU1_to_HA-HC-BF1","Transition state connecting HAC-HC-TU1 and HA-HC-BF1","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["TS-HA-HAB-TF1_to_HA-HA-TF1","Transition state connecting HA-HAB-TF1 and HA-HA-TF1","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["TS-HA-HA-TF1_to_HA-HA-TF2","Transition state connecting HA-HA-TF1 and HA-HA-TF2","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["TS-HA-HA-TF2_to_HA-HC-BF1","Transition state connecting HA-HA-TF2 and HA-HC-BF1","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["TS-HA-HB-BF1_to_HA-HB-TF1","Transition state connecting HA-HB-BF1 and HA-HB-TF1","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["TS-HA-HB-TF1_to_HA-HAB-TF1","Transition state connecting HA-HB-TF1 and HA-HAB-TF1","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["TS-HA-HB-TF1_to_HB-HB-TF1","Transition state connecting HA-HB-TF1 and HB-HB-TF1","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["TS-HA-HC-BF1_to_HA-HC-TU1","Transition state connecting HA-HC-BF1 and HA-HC-TU1","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["TS-HA-HC-BU1_to_HAB-HC-BU1","Transition state connecting HA-HC-BU1 and HAB-HC-BU1","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["TS-HA-HC-BU2_to_HA-HB-BF1","Transition state connecting HA-HC-BU2 and HA-HB-BF1","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["TS-HA-HC-TU1_to_HA-HC-BU1","Transition state connecting HA-HC-TU1 and HA-HC-BU1","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["TS-HB-HC-BU1_to_HB-HC-TU1","Transition state connecting HB-HC-BU1 and HB-HC-TU1","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["TS-HB-HC-TF2_to_HB-HB-TF1","Transition state connecting HB-HC-TF2 and HB-HB-TF1","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["TS-HB-HC-TF3_to_HB-HC-TF2","Transition state connecting HB-HC-TF3 and HB-HC-TF2","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["TS-HB-HC-TU1_to_HB-HC-TF1","Transition state connecting HB-HC-TU1 and HB-HC-TF1","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["TS-HB-HC-TU1_to_HC-HC-TF1","Transition state connecting HB-HC-TU1 and HC-HC-TF1","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["TS-HB-HC-TU1_to_HC-HC-TU1","Transition state connecting HB-HC-TU1 and HC-HC-TU1","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["TS-HB-HC-TU3_to_HB-HC-TF1","Transition state connecting HB-HC-TU3 and HB-HC-TF1","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["TS-HB-HC-TU3_to_HB-HC-TF3","Transition state connecting HB-HC-TU3 and HB-HC-TF3","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["TS-HC-HC-TU1_to_HAC-HC-TU1","Transition state connecting HC-HC-TU1 and HAC-HC-TU1","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["TS-BU1_to_TU1","Transition state connecting BU1 and TU1","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]
["TS-TF1_to_TU1","Transition state connecting TF1 and TU1","Not available",null,"VASP","5.4.1-VTST","Pt/𝛾-Al2O3","Not available","𝛾-Al2O3(110)","vdW-DF2","Pt3","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)"]

{"sheet":"reactions","index":2,"n_rows":222,"n_cols":11,"rows_kept":222}
["original_nomenclature","smiles","molecular_formula","project","paper_title","all_species","description","catalyst","catalyst_surface","Promoters","catalysis_site"]
["CO+A0 = A2","A2 = [C-]#[O+] + [Rh]","A2 = CO + Rh","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['CO', 'A0', 'A2']","['CO: Gas phase carbon monoxide', 'A0: Rh coordinated to two oxygen atoms on Al2O3 support', 'A2: Rh(CO) complex coordinated to two oxygen atoms on Al2O3 support']","['Not available', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available']","['Not available', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["CO+A0 = A2p","A2p = [C-]#[O+] + [Rh]","A2p = CO + Rh","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['CO', 'A0', 'A2p']","['CO: Gas phase carbon monoxide', 'A0: Rh coordinated to two oxygen atoms on Al2O3 support', 'A2p: Rh(CO) complex coordinated to two oxygen atoms on Al2O3 support']","['Not available', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available']","['Not available', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["CO+A2p = A1","A1 = [C-]#[O+] + A2p","A1 = CO + A2p","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['CO', 'A2p', 'A1']","['CO: Gas phase carbon monoxide', 'A2p: Rh(CO) complex coordinated to two oxygen atoms on Al2O3 support', 'A1: Rh(CO)2 complex coordinated to two oxygen atoms on Al2O3 support']","['Not available', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available']","['Not available', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["CO+A2 = A1","A1 = [C-]#[O+] + A2","A1 = CO + A2","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['CO', 'A2', 'A1']","['CO: Gas phase carbon monoxide', 'A2: Rh(CO) complex coordinated to two oxygen atoms on Al2O3 support', 'A1: Rh(CO)2 complex coordinated to two oxygen atoms on Al2O3 support']","['Not available', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available']","['Not available', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["C2H4+A2 = A3","A3 = C=C + A2","A3 = C2H4 + A2","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['C2H4', 'A2', 'A3']","['C2H4: Gas phase ethene', 'A2: Rh(CO) complex coordinated to two oxygen atoms on Al2O3 support', 'A3: Rh(CO)(C2H4) complex coordinated to two oxygen atoms on Al2O3 support']","['Not available', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available']","['Not available', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["H2+A3 = A3_H2","A3_H2 = [HH] + A3","A3_H2 = H2 + A3","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['H2', 'A3', 'A3_H2']","['H2: Gas phase hydrogen', 'A3: Rh(CO)(C2H4) complex coordinated to two oxygen atoms on Al2O3 support', 'A3_H2: Surface H2 and Rh(CO)(C2H4) complex coordinated to two oxygen atoms on Al2O3 support']","['Not available', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available']","['Not available', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["A3_H2 = a3_Hd = A4","A4 = A3_H2","A4 = A3_H2","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['A3_H2', 'a3_Hd', 'A4']","['A3_H2: Surface H2 and Rh(CO)(C2H4) complex coordinated to two oxygen atoms on Al2O3 support', 'a3_Hd: Transition State for H2 dissociation and Rh(CO)(C2H4) complex coordinated to two oxygen atoms on Al2O3 support', 'A4: Rh(CO)(C2H4)(H)(H) complex coordinated to two oxygen atoms on Al2O3 support']","['Rh', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available']","['Near defect site (Al3)', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["A4 = a4_pi = A5","A5 = A4","A5 = A4","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['A4', 'a4_pi', 'A5']","['A4: Rh(CO)(C2H4)(H)(H) complex coordinated to two oxygen atoms on Al2O3 support', 'a4_pi: Transition state for C2H5 formation on Rh(CO)(C2H4)(H)(H) complex coordinated to two oxygen atoms on Al2O3 support', 'A5: Rh(CO)(C2H5)(H) complex coordinated to two oxygen atoms on Al2O3 support']","['Rh', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available']","['Near defect site (Al3)', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["CO+A5 = A6","A6 = [C-]#[O+] + A5","A6 = CO + A5","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['CO', 'A5', 'A6']","['CO: Gas phase carbon monoxide', 'A5: Rh(CO)(C2H5)(H) complex coordinated to two oxygen atoms on Al2O3 support', 'A6: Rh(CO)2(C2H5)(H) complex coordinated to two oxygen atoms on Al2O3 support']","['Not available', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available']","['Not available', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["A6 = a6_re =A6p","A6p = A6","A6p = A6","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['A6', 'a6_re', 'A6p']","['A6: Rh(CO)2(C2H5)(H) complex coordinated to two oxygen atoms on Al2O3 support', 'a6_re: Transition state for CO reorganization on Rh(CO)2(C2H5)(H) complex coordinated to two oxygen atoms on Al2O3 support', \"A6p: Rh(CO)(CO')(H)(C2H5) complex coordinated to two oxygen atoms on Al2O3 support\"]","['Rh', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available']","['Near defect site (Al3)', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["A6p = a6p_in = A7","A7 = A6p","A7 = A6p","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['A6p', 'a6p_in', 'A7']","[\"A6p: Rh(CO)(CO')(H)(C2H5) complex coordinated to two oxygen atoms on Al2O3 support\", \"a6p_in: Transition state for CO insertion within Rh(CO)(CO')(H)(C2H5) complex coordinated to two oxygen atoms on Al2O3 support\", \"A7: Rh(C3H5O)(H)(CO') complex coordinated to two oxygen atoms on Al2O3 support\"]","['Rh', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available']","['Near defect site (Al3)', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["A7 = a7_hy = A8","A8 = A7","A8 = A7","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['A7', 'a7_hy', 'A8']","[\"A7: Rh(C3H5O)(H)(CO') complex coordinated to two oxygen atoms on Al2O3 support\", \"a7_hy: Transition state for C3H5O elimination from Rh(C3H5O)(H)(CO') complex coordinated to two oxygen atoms on Al2O3 support\", 'A8: Rh(C3H6O)(CO) complex coordinated to two oxygen atoms on Al2O3 support']","['Rh', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available']","['Near defect site (Al3)', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["C3H6O+E2 = A8","A8 = CCC=O + E2","A8 = C3H6O + E2","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['C3H6O', 'E2', 'A8']","['C3H6O: Gas phase propanal', \"E2: Rh(CO') complex coordinated to two oxygen atoms on Al2O3 support\", 'A8: Rh(C3H6O)(CO) complex coordinated to two oxygen atoms on Al2O3 support']","['Not available', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available']","['Not available', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["CO+E2 = E1","E1 = [C-]#[O+] + E2","E1 = CO + E2","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['CO', 'E2', 'E1']","['CO: Gas phase carbon monoxide', \"E2: Rh(CO') complex coordinated to two oxygen atoms on Al2O3 support\", \"E1: Rh(CO)(CO') complex coordinated to two oxygen atoms on Al2O3 support\"]","['Not available', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available']","['Not available', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["E2 = e2_re = A2p","A2p = E2","A2p = E2","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['E2', 'e2_re', 'A2p']","[\"E2: Rh(CO') complex coordinated to two oxygen atoms on Al2O3 support\", \"e2_re: Transition state for CO reorganization of Rh(CO') to Rh(CO) complex coordinated to two oxygen atoms on Al2O3 support\", 'A2p: Rh(CO) complex coordinated to two oxygen atoms on Al2O3 support']","['Rh', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available']","['Near defect site (Al3)', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["A1 = a1_re = E1","E1 = A1","E1 = A1","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['A1', 'a1_re', 'E1']","['A1: Rh(CO)2 complex coordinated to two oxygen atoms on Al2O3 support', \"a1_re: Transition state for CO reorganization of Rh(CO)2  to Rh(CO)(CO') complex coordinated to two oxygen atoms on Al2O3 support\", \"E1: Rh(CO)(CO') complex coordinated to two oxygen atoms on Al2O3 support\"]","['Rh', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available']","['Near defect site (Al3)', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["CO+A5p = A6","A6 = [C-]#[O+] + A5p","A6 = CO + A5p","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['CO', 'A5p', 'A6']","['CO: Gas phase carbon monoxide', 'A5p: Rh(C2H5)(H)(CO) complex coordinated to two oxygen atoms on Al2O3 support', 'A6: Rh(CO)2(C2H5)(H) complex coordinated to two oxygen atoms on Al2O3 support']","['Not available', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available']","['Not available', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["A5p = a5p_et = A9p","A9p = A5p","A9p = A5p","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['A5p', 'a5p_et', 'A9p']","['A5p: Rh(C2H5)(H)(CO) complex coordinated to two oxygen atoms on Al2O3 support', 'a5p_et: Transition state for C2H6 elimination from Rh(C2H5)(H)(CO) complex coordinated to two oxygen atoms on Al2O3 support', 'A9p: Rh(C2H6)(CO) complex coordinated to two oxygen atoms on Al2O3 support']","['Rh', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available']","['Near defect site (Al3)', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["C2H6+A2p = A9p","A9p = CC + A2p","A9p = C2H6 + A2p","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['C2H6', 'A2p', 'A9p']","['C2H6: Gas phase ethane', 'A2p: Rh(CO) complex coordinated to two oxygen atoms on Al2O3 support', 'A9p: Rh(C2H6)(CO) complex coordinated to two oxygen atoms on Al2O3 support']","['Not available', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available']","['Not available', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["A5 = a5_et = A9","A9 = A5","A9 = A5","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['A5', 'a5_et', 'A9']","['A5: Rh(CO)(C2H5)(H) complex coordinated to two oxygen atoms on Al2O3 support', 'a5_et: Transition state for C2H6 elimination of Rh(CO)(C2H5)(H) complex coordinated to two oxygen atoms on Al2O3 support', 'A9: Rh(CO)(C2H6) complex coordinated to two oxygen atoms on Al2O3 support']","['Rh', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available']","['Near defect site (Al3)', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["C2H6+A2 = A9","A9 = CC + A2","A9 = C2H6 + A2","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['C2H6', 'A2', 'A9']","['C2H6: Gas phase ethane', 'A2: Rh(CO) complex coordinated to two oxygen atoms on Al2O3 support', 'A9: Rh(CO)(C2H6) complex coordinated to two oxygen atoms on Al2O3 support']","['Not available', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available']","['Not available', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["CO+M2 = M1","M1 = [C-]#[O+] + M2","M1 = CO + M2","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['CO', 'M2', 'M1']","['CO: Gas phase carbon monoxide', 'M2: Rh(CO)  complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx', 'M1: Rh(CO)2 complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx']","['Not available', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'ReOx', 'ReOx']","['Not available', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["CO+M2p = M1","M1 = [C-]#[O+] + M2p","M1 = CO + M2p","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['CO', 'M2p', 'M1']","['CO: Gas phase carbon monoxide', 'M2p: (CO)Rh  complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx', 'M1: Rh(CO)2 complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx']","['Not available', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'ReOx', 'ReOx']","['Not available', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["C2H4+M2 = M3","M3 = C=C + M2","M3 = C2H4 + M2","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['C2H4', 'M2', 'M3']","['C2H4: Gas phase ethene', 'M2: Rh(CO)  complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx', 'M3: Rh(CO)(C2H4) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx']","['Not available', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'ReOx', 'ReOx']","['Not available', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["H2+M3 = M3_H2","M3_H2 = [HH] + M3","M3_H2 = H2 + M3","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['H2', 'M3', 'M3_H2']","['H2: Gas phase hydrogen', 'M3: Rh(CO)(C2H4) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx', 'M3_H2: Surface H2 and Rh(CO)(C2H4) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx']","['Not available', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'ReOx', 'ReOx']","['Not available', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["M3_H2 = m3_Hd = M4","M4 = M3_H2","M4 = M3_H2","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['M3_H2', 'm3_Hd', 'M4']","['M3_H2: Surface H2 and Rh(CO)(C2H4) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx', 'm3_Hd: Transition State for H2 dissociation and Rh(CO)(C2H4) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx', 'M4: Rh(CO)(H)(H)(C2H4) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx']","['Rh', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['ReOx', 'ReOx', 'ReOx']","['Near defect site (Al3)', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["M4 = m4_pi = M5","M5 = M4","M5 = M4","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['M4', 'm4_pi', 'M5']","['M4: Rh(CO)(H)(H)(C2H4) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx', 'm4_pi: Transition state for C2H5 formation on Rh(CO)(C2H4)(H)(H) complex coordinated to two oxygen atoms on Al2O3 support  in the presence of ReOx', 'M5: Rh(CO)(H)(C2H5) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx']","['Rh', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['ReOx', 'ReOx', 'ReOx']","['Near defect site (Al3)', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["CO+M5 = M6","M6 = [C-]#[O+] + M5","M6 = CO + M5","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['CO', 'M5', 'M6']","['CO: Gas phase carbon monoxide', 'M5: Rh(CO)(H)(C2H5) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx', 'M6: Rh(CO)2(H)(C2H5) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx']","['Not available', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'ReOx', 'ReOx']","['Not available', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["M6 = m6_in = M7","M7 = M6","M7 = M6","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['M6', 'm6_in', 'M7']","['M6: Rh(CO)2(H)(C2H5) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx', 'm6_in: Transition state for CO insertion within Rh(CO)2(H)(C2H5)  complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx', 'M7: Rh(C3H5O)(H)(CO) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx']","['Rh', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['ReOx', 'ReOx', 'ReOx']","['Near defect site (Al3)', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["M7 = m7_hy = M8","M8 = M7","M8 = M7","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['M7', 'm7_hy', 'M8']","['M7: Rh(C3H5O)(H)(CO) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx', \"m7_hy: Transition state for C3H5O elimination from Rh(C3H5O)(H)(CO') complex coordinated to two oxygen atoms on Al2O3 support  in the presence of ReOx\", 'M8: Rh(C3H6O)(CO) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx']","['Rh', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['ReOx', 'ReOx', 'ReOx']","['Near defect site (Al3)', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["C3H6O+M2 = M8","M8 = CCC=O + M2","M8 = C3H6O + M2","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['C3H6O', 'M2', 'M8']","['C3H6O: Gas phase propanal', 'M2: Rh(CO)  complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx', 'M8: Rh(C3H6O)(CO) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx']","['Not available', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'ReOx', 'ReOx']","['Not available', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["M5= m5_et = M9","M9 = M5","M9 = M5","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['M5', 'm5_et', 'M9']","['M5: Rh(CO)(H)(C2H5) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx', 'm5_et: Transition state for C2H6 elimination of Rh(CO)(H)(C2H5) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx', 'M9: Rh(CO)(C2H6) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx']","['Rh', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['ReOx', 'ReOx', 'ReOx']","['Near defect site (Al3)', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["C2H6+M2 = M9","M9 = CC + M2","M9 = C2H6 + M2","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['C2H6', 'M2', 'M9']","['C2H6: Gas phase ethane', 'M2: Rh(CO)  complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx', 'M9: Rh(CO)(C2H6) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx']","['Not available', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'ReOx', 'ReOx']","['Not available', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["CO+M5p = M6","M6 = [C-]#[O+] + M5p","M6 = CO + M5p","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['CO', 'M5p', 'M6']","['CO: Gas phase carbon monoxide', 'M5p: Rh(C2H5)(H)(CO) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx', 'M6: Rh(CO)2(H)(C2H5) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx']","['Not available', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'ReOx', 'ReOx']","['Not available', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["M5p = m5p_et = M9p","M9p = M5p","M9p = M5p","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['M5p', 'm5p_et', 'M9p']","['M5p: Rh(C2H5)(H)(CO) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx', 'm5p_et: Transition state for C2H6 elimination of Rh(C2H5)(H)(CO) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx', 'M9p: Rh(C2H6)(CO) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx']","['Rh', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['ReOx', 'ReOx', 'ReOx']","['Near defect site (Al3)', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["C2H6+M2 = M9p","M9p = CC + M2","M9p = C2H6 + M2","Rh-ReOx_Ethylene_Hydroformylation","Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter","['C2H6', 'M2', 'M9p']","['C2H6: Gas phase ethane', 'M2: Rh(CO)  complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx', 'M9p: Rh(C2H6)(CO) complex coordinated to two oxygen atoms on Al2O3 support in the presence of ReOx']","['Not available', 'Rh', 'Rh']","['Not available', 'Not available', 'Not available']","['Not available', 'ReOx', 'ReOx']","['Not available', 'Near defect site (Al3)', 'Near defect site (Al3)']"]
["NoReactionsInProject","NoReactionsInProject = NoReactionsInProject","NoReactionsInProject = NoReactionsInProject","Pt_TiO2_for_C-O_bond_activation","Higher loadings of Pt single atoms and clusters over reducible metal oxides: application to C–O bond activation","[]","[]","[]","[]","[]","[]"]
["NoReactionsInProject","NoReactionsInProject = NoReactionsInProject","NoReactionsInProject = NoReactionsInProject","Thiol-promoted_catalytic_synthesis","Thiol-promoted catalytic synthesis of high performance furan-containing lubricant base oils from biomass derived 2-alkylfurans and ketones","[]","[]","[]","[]","[]","[]"]
["NoReactionsInProject","NoReactionsInProject = NoReactionsInProject","NoReactionsInProject = NoReactionsInProject","TSVSRs_for_dehydrogenations","Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations","[]","[]","[]","[]","[]","[]"]
["NoReactionsInProject","NoReactionsInProject = NoReactionsInProject","NoReactionsInProject = NoReactionsInProject","TSVSRs_for_Diffusions","Scaling of Transition State Vibrational Frequencies and Application of d‑Band Theory to the Brønsted−Evans−Polanyi Relationship on Surfaces","[]","[]","[]","[]","[]","[]"]
["NoReactionsInProject","NoReactionsInProject = NoReactionsInProject","NoReactionsInProject = NoReactionsInProject","Hydrodeoxygenation_of_m-Cresol_Over_Pt-WOx,C","Hydrodeoxygenation of m-Cresol Over Pt-WOx/C Using H2 Generated In Situ by n-Hexane Dehydrogenation","[]","[]","[]","[]","[]","[]"]
["NoReactionsInProject","NoReactionsInProject = NoReactionsInProject","NoReactionsInProject = NoReactionsInProject","Regularized_Machine_Learning_on_molecular_graph_model","Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies","[]","[]","[]","[]","[]","[]"]
["NoReactionsInProject","NoReactionsInProject = NoReactionsInProject","NoReactionsInProject = NoReactionsInProject","Thermochemical_Data_Fusion_Using_Graph_Learning","Thermochemical Data Fusion Using Graph Representation Learning","[]","[]","[]","[]","[]","[]"]
["NoReactionsInProject","NoReactionsInProject = NoReactionsInProject","NoReactionsInProject = NoReactionsInProject","dehydradecyclization_cyclic_ethers_to_conjugated_dienes_zirconia","Selective dehydra-decyclization of cyclic ethers to conjugated dienes over zirconia","[]","[]","[]","[]","[]","[]"]
["NoReactionsInProject","NoReactionsInProject = NoReactionsInProject","NoReactionsInProject = NoReactionsInProject","Thermochemistry_of_lignin_structures","Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning","[]","[]","[]","[]","[]","[]"]
["NoReactionsInProject","NoReactionsInProject = NoReactionsInProject","NoReactionsInProject = NoReactionsInProject","H2_desorption_Pt3-H2-gamma-alumina","Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H2 Desorption from Pt3(-H)2/𝛾-Al2O3(110)","[]","[]","[]","[]","[]","[]"]
["*+AA = AA2*","AA2* = * + AA","AA2* = * + AA","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['*', 'AA2*']","['*: Empty site H-BEA', 'AA2*: Adsorbed acetic acid']","['H-BEA', 'H-BEA']","['Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available']","['Bronsted site', 'Bronsted site']"]
["AA2* = T-AA2* = H2O-ACLM2*","H2O-ACLM2* = AA2*","H2O-ACLM2* = AA2*","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['AA2*', 'T-AA2*', 'H2O-ACLM2*']","['AA2*: Adsorbed acetic acid', 'T-AA2*: Transition State after adsorbed acetic acid ', 'H2O-ACLM2*: Adsorbed water and acylium ion']","['H-BEA', 'H-BEA', 'H-BEA']","['Bronsted catalysts', 'Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Bronsted site', 'Bronsted site']"]
["H2O-ACLM2*+MF = H2O-MF-ACLM2*","H2O-MF-ACLM2* = H2O-ACLM2* + MF","H2O-MF-ACLM2* = H2O-ACLM2* + MF","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['H2O-ACLM2*', 'MF', 'H2O-MF-ACLM2*']","['H2O-ACLM2*: Adsorbed water and acylium ion', 'MF: gaseous methylfuran', 'H2O-MF-ACLM2*: Adsorbed water, 2-methylfuran and acylium ion']","['H-BEA', 'Not available', 'H-BEA']","['Bronsted catalysts', 'Not available', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Not available', 'Bronsted site']"]
["H2O-MF-ACLM2* = T-H2O-MF-ACLM2* = H2O-Wh3*","H2O-Wh3* = H2O-MF-ACLM2*","H2O-Wh3* = H2O-MF-ACLM2*","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['H2O-MF-ACLM2*', 'T-H2O-MF-ACLM2*', 'H2O-Wh3*']","['H2O-MF-ACLM2*: Adsorbed water, 2-methylfuran and acylium ion', 'T-H2O-MF-ACLM2*: Transition State after adsorbed water, 2-methylfuran and acylium ion', 'H2O-Wh3*: Adsorbed water and Wheland intermediate']","['H-BEA', 'H-BEA', 'H-BEA']","['Bronsted catalysts', 'Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Bronsted site', 'Bronsted site']"]
["H2O-Wh3* = T-H2O-Wh3* = H2O-AMF3*","H2O-AMF3* = H2O-Wh3*","H2O-AMF3* = H2O-Wh3*","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['H2O-Wh3*', 'T-H2O-Wh3*', 'H2O-AMF3*']","['H2O-Wh3*: Adsorbed water and Wheland intermediate', 'T-H2O-Wh3*: Transition State after adsorbed water and Wheland intermediate', 'H2O-AMF3*: Adsorbed water and 2-acetyl-5-methylfuran']","['H-BEA', 'H-BEA', 'H-BEA']","['Bronsted catalysts', 'Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Bronsted site', 'Bronsted site']"]
["H2O2*+AMF = H2O-AMF3*","H2O-AMF3* = H2O2* + AMF","H2O-AMF3* = H2O2* + AMF","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['H2O2*', 'H2O-AMF3*']","['H2O2*: Adsorbed water', 'H2O-AMF3*: Adsorbed water and 2-acetyl-5-methylfuran']","['H-BEA', 'H-BEA']","['Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available']","['Bronsted site', 'Bronsted site']"]
["*+H2O = H2O2*","H2O2* = * + H2O","H2O2* = * + H2O","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['*', 'H2O', 'H2O2*']","['*: Empty site H-BEA', 'H2O: gaseous H2O', 'H2O2*: Adsorbed water']","['H-BEA', 'Not available', 'H-BEA']","['Bronsted catalysts', 'Not available', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Not available', 'Bronsted site']"]
["H2O-ACLM2* = T-H2O-ACLM2* = H2O-ACLX2*","H2O-ACLX2* = H2O-ACLM2*","H2O-ACLX2* = H2O-ACLM2*","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['H2O-ACLM2*', 'T-H2O-ACLM2*', 'H2O-ACLX2*']","['H2O-ACLM2*: Adsorbed water and acylium ion', 'T-H2O-ACLM2*: Transition State after adsorbed water and acylium ion', 'H2O-ACLX2*: Adsorbed water and acyloxy']","['H-BEA', 'H-BEA', 'H-BEA']","['Bronsted catalysts', 'Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Bronsted site', 'Bronsted site']"]
[" H2O-ACLX2*+MF = H2O-MF-ACLX2*","H2O-MF-ACLX2* = H2O-ACLX2* + MF","H2O-MF-ACLX2* = H2O-ACLX2* + MF","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['H2O-ACLX2*', 'MF', 'H2O-MF-ACLX2*']","['H2O-ACLX2*: Adsorbed water and acyloxy', 'MF: gaseous methylfuran', 'H2O-MF-ACLX2*: Adsorbed water, 2-methylfuran and acyloxy']","['H-BEA', 'Not available', 'H-BEA']","['Bronsted catalysts', 'Not available', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Not available', 'Bronsted site']"]
["H2O-MF-ACLX2* = T-H2O-MF-ACLX2* = H2O-MF-ACLM2*","H2O-MF-ACLM2* = H2O-MF-ACLX2*","H2O-MF-ACLM2* = H2O-MF-ACLX2*","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['H2O-MF-ACLX2*', 'T-H2O-MF-ACLX2*', 'H2O-MF-ACLM2*']","['H2O-MF-ACLX2*: Adsorbed water, 2-methylfuran and acyloxy', 'T-H2O-MF-ACLX2*: Transition State after adsorbed water, 2-methylfuran and acyloxy', 'H2O-MF-ACLM2*: Adsorbed water, 2-methylfuran and acylium ion']","['H-BEA', 'H-BEA', 'H-BEA']","['Bronsted catalysts', 'Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Bronsted site', 'Bronsted site']"]
["ACLX2*+H2O = H2O-ACLM2*","H2O-ACLM2* = ACLX2* + H2O","H2O-ACLM2* = ACLX2* + H2O","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['ACLX2*', 'H2O', 'H2O-ACLM2*']","['ACLX2*: Adsorbed acyloxy', 'H2O: gaseous H2O', 'H2O-ACLM2*: Adsorbed water and acylium ion']","['H-BEA', 'Not available', 'H-BEA']","['Bronsted catalysts', 'Not available', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Not available', 'Bronsted site']"]
["ACLX2*+MF = MF-ACLX2*","MF-ACLX2* = ACLX2* + MF","MF-ACLX2* = ACLX2* + MF","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['ACLX2*', 'MF', 'MF-ACLX2*']","['ACLX2*: Adsorbed acyloxy', 'MF: gaseous methylfuran', 'MF-ACLX2*: Adsorbed 2-methylfuran and acyloxy']","['H-BEA', 'Not available', 'H-BEA']","['Bronsted catalysts', 'Not available', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Not available', 'Bronsted site']"]
["MF-ACLX2* = T-MF-ACLX2* = MF-ACLM2*","MF-ACLM2* = MF-ACLX2*","MF-ACLM2* = MF-ACLX2*","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['MF-ACLX2*', 'T-MF-ACLX2*', 'MF-ACLM2*']","['MF-ACLX2*: Adsorbed 2-methylfuran and acyloxy', 'T-MF-ACLX2*: Transition State after adsorbed 2-methylfuran and acyloxy', 'MF-ACLM2*: Adsorbed 2-methylfuran and acylium ion']","['H-BEA', 'H-BEA', 'H-BEA']","['Bronsted catalysts', 'Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Bronsted site', 'Bronsted site']"]
["MF-ACLM2* = T-MF-ACLM2* = Wh4*","Wh4* = MF-ACLM2*","Wh4* = MF-ACLM2*","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['MF-ACLM2*', 'T-MF-ACLM2*', 'Wh4*']","['MF-ACLM2*: Adsorbed 2-methylfuran and acylium ion', 'T-MF-ACLM2*: Transition State after adsorbed 2-methylfuran and acylium ion', 'Wh4*: Adsorbed Wheland intermediate']","['H-BEA', 'H-BEA', 'H-BEA']","['Bronsted catalysts', 'Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Bronsted site', 'Bronsted site']"]
["Wh4* = T-Wh4* = AMF5*","AMF5* = Wh4*","AMF5* = Wh4*","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['Wh4*', 'T-Wh4*', 'AMF5*']","['Wh4*: Adsorbed Wheland intermediate', 'T-Wh4*: Transition State after adsorbed Wheland intermediate', 'AMF5*: Adsorbed 2-acetyl-5-methylfuran']","['H-BEA', 'H-BEA', 'H-BEA']","['Bronsted catalysts', 'Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Bronsted site', 'Bronsted site']"]
["*+AMF = AMF5*","AMF5* = * + AMF","AMF5* = * + AMF","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['*', 'AMF5*']","['*: Empty site H-BEA', 'AMF5*: Adsorbed 2-acetyl-5-methylfuran']","['H-BEA', 'H-BEA']","['Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available']","['Bronsted site', 'Bronsted site']"]
["AA2*+MF = AA-MF3*","AA-MF3* = AA2* + MF","AA-MF3* = AA2* + MF","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['AA2*', 'MF', 'AA-MF3*']","['AA2*: Adsorbed acetic acid', 'MF: gaseous methylfuran', 'AA-MF3*: Adsorbed acetic acid and 2-methylfuran']","['H-BEA', 'Not available', 'H-BEA']","['Bronsted catalysts', 'Not available', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Not available', 'Bronsted site']"]
["AA-MF3* = T-AA-MF3* =  H2O-MF-ACLM2*","H2O-MF-ACLM2* = AA-MF3*","H2O-MF-ACLM2* = AA-MF3*","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['AA-MF3*', 'T-AA-MF3*', 'H2O-MF-ACLM2*']","['AA-MF3*: Adsorbed acetic acid and 2-methylfuran', 'T-AA-MF3*: Transition State after adsorbed acetic acid and 2-methylfuran', 'H2O-MF-ACLM2*: Adsorbed water, 2-methylfuran and acylium ion']","['H-BEA', 'H-BEA', 'H-BEA']","['Bronsted catalysts', 'Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Bronsted site', 'Bronsted site']"]
["*+MF = MF*","MF* = * + MF","MF* = * + MF","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['*', 'MF', 'MF*']","['*: Empty site H-BEA', 'MF: gaseous methylfuran', 'MF*: Adsobed 2-methylfuran']","['H-BEA', 'Not available', 'HPW']","['Bronsted catalysts', 'Not available', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Not available', 'Bronsted site']"]
["*+AA = AA*","AA* = * + AA","AA* = * + AA","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['*', 'AA*']","['*: Empty site H-BEA', 'AA*: Adsorbed acetic acid']","['H-BEA', 'HPW']","['Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available']","['Bronsted site', 'Bronsted site']"]
["AA*+MF = AA-MF1*","AA-MF1* = AA* + MF","AA-MF1* = AA* + MF","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['AA*', 'MF', 'AA-MF1*']","['AA*: Adsorbed acetic acid', 'MF: gaseous methylfuran', 'AA-MF1*: Adsorbed acetic acid and 2-methylfuran']","['HPW', 'Not available', 'HPW']","['Bronsted catalysts', 'Not available', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Not available', 'Bronsted site']"]
["AA-MF1* = T-AA-MF1* = H2O-MF-ACLM1*","H2O-MF-ACLM1* = AA-MF1*","H2O-MF-ACLM1* = AA-MF1*","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['AA-MF1*', 'T-AA-MF1*', 'H2O-MF-ACLM1*']","['AA-MF1*: Adsorbed acetic acid and 2-methylfuran', 'T-AA-MF1*: Transition State after adsorbed acetic acid and 2-methylfuran', 'H2O-MF-ACLM1*: Adsorbed water, 2-methylfuran and acylium ion']","['HPW', 'HPW', 'HPW']","['Bronsted catalysts', 'Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Bronsted site', 'Bronsted site']"]
["AA* = T-AA* = H2O-ACLM1*","H2O-ACLM1* = AA*","H2O-ACLM1* = AA*","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['AA*', 'T-AA*', 'H2O-ACLM1*']","['AA*: Adsorbed acetic acid', 'T-AA*: Transition State after adsorbed acetic acid ', 'H2O-ACLM1*: Adsorbed water and acylium ion']","['HPW', 'HPW', 'HPW']","['Bronsted catalysts', 'Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Bronsted site', 'Bronsted site']"]
["ACLM1*+H2O = H2O-ACLM1*","H2O-ACLM1* = ACLM1* + H2O","H2O-ACLM1* = ACLM1* + H2O","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['ACLM1*', 'H2O', 'H2O-ACLM1*']","['ACLM1*: Adsrobed acylium ion', 'H2O: gaseous H2O', 'H2O-ACLM1*: Adsorbed water and acylium ion']","['HPW', 'Not available', 'HPW']","['Bronsted catalysts', 'Not available', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Not available', 'Bronsted site']"]
["ACLM1*+MF = Wh1*","Wh1* = ACLM1* + MF","Wh1* = ACLM1* + MF","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['ACLM1*', 'MF', 'Wh1*']","['ACLM1*: Adsrobed acylium ion', 'MF: gaseous methylfuran', 'Wh1*: Adsorbed Wheland intermediate']","['HPW', 'Not available', 'HPW']","['Bronsted catalysts', 'Not available', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Not available', 'Bronsted site']"]
["Wh1* = T-Wh1* = AMF2*","AMF2* = Wh1*","AMF2* = Wh1*","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['Wh1*', 'T-Wh1*', 'AMF2*']","['Wh1*: Adsorbed Wheland intermediate', 'T-Wh1*: Transition State after adsorbed Wheland intermediate', 'AMF2*: Adsorbed 2-acetyl-5-methylfuran']","['HPW', 'HPW', 'HPW']","['Bronsted catalysts', 'Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Bronsted site', 'Bronsted site']"]
["AMF+* = AMF2*","AMF2* = AMF + *","AMF2* = AMF + *","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['*', 'AMF2*']","['*: Empty site H-BEA', 'AMF2*: Adsorbed 2-acetyl-5-methylfuran']","['H-BEA', 'HPW']","['Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available']","['Bronsted site', 'Bronsted site']"]
["AA*+MF = AA-MF2*","AA-MF2* = AA* + MF","AA-MF2* = AA* + MF","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['AA*', 'MF', 'AA-MF2*']","['AA*: Adsorbed acetic acid', 'MF: gaseous methylfuran', 'AA-MF2*: Adsorbed acetic acid and 2-methylfuran (2nd orientation)']","['HPW', 'Not available', 'HPW']","['Bronsted catalysts', 'Not available', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Not available', 'Bronsted site']"]
["AA-MF2* = T-AA-MF2* = H2O-MF-ACLX1*","H2O-MF-ACLX1* = AA-MF2*","H2O-MF-ACLX1* = AA-MF2*","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['AA-MF2*', 'T-AA-MF2*', 'H2O-MF-ACLX1*']","['AA-MF2*: Adsorbed acetic acid and 2-methylfuran (2nd orientation)', 'T-AA-MF2*: Transition State after adsorbed acetic acid and 2-methylfuran (2nd orientation)', 'H2O-MF-ACLX1*: Adsorbed water, 2-methylfuran and acyloxy']","['HPW', 'HPW', 'HPW']","['Bronsted catalysts', 'Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Bronsted site', 'Bronsted site']"]
["AA* = T-AA2* = H2O-ACLX1*","H2O-ACLX1* = AA*","H2O-ACLX1* = AA*","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['AA*', 'T-AA2*', 'H2O-ACLX1*']","['AA*: Adsorbed acetic acid', 'T-AA2*: Transition State after adsorbed acetic acid ', 'H2O-ACLX1*: Adsorbed water and acyloxy']","['HPW', 'H-BEA', 'HPW']","['Bronsted catalysts', 'Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Bronsted site', 'Bronsted site']"]
["H2O+ACLX1* = H2O-ACLX1*","H2O-ACLX1* = H2O + ACLX1*","H2O-ACLX1* = H2O + ACLX1*","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['H2O', 'ACLX1*', 'H2O-ACLX1*']","['H2O: gaseous H2O', 'ACLX1*: Adsorbed acyloxy', 'H2O-ACLX1*: Adsorbed water and acyloxy']","['Not available', 'HPW', 'HPW']","['Not available', 'Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Not available', 'Bronsted site', 'Bronsted site']"]
["MF+ACLX1* = MF-ACLX1*","MF-ACLX1* = MF + ACLX1*","MF-ACLX1* = MF + ACLX1*","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['MF', 'ACLX1*', 'MF-ACLX1*']","['MF: gaseous methylfuran', 'ACLX1*: Adsorbed acyloxy', 'MF-ACLX1*: Adsorbed 2-methylfuran and acyloxy']","['Not available', 'HPW', 'HPW']","['Not available', 'Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Not available', 'Bronsted site', 'Bronsted site']"]
["MF-ACLX1* = T-MF-ACLX1* = Wh2*","Wh2* = MF-ACLX1*","Wh2* = MF-ACLX1*","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['MF-ACLX1*', 'T-MF-ACLX1*', 'Wh2*']","['MF-ACLX1*: Adsorbed 2-methylfuran and acyloxy', 'T-MF-ACLX1*: Transition State after adsorbed 2-methylfuran and acyloxy', 'Wh2*: Adsorbed Wheland intermediate (2nd orientation)']","['HPW', 'HPW', 'HPW']","['Bronsted catalysts', 'Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Bronsted site', 'Bronsted site']"]
["Wh2* = T-Wh2* = AMF3*","AMF3* = Wh2*","AMF3* = Wh2*","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['Wh2*', 'T-Wh2*', 'AMF3*']","['Wh2*: Adsorbed Wheland intermediate (2nd orientation)', 'T-Wh2*: Transition State after adsorbed Wheland intermediate (2nd orientation)', 'AMF3*: Adsorbed 2-acetyl-5-methylfuran (2nd orientation)']","['HPW', 'HPW', 'HPW']","['Bronsted catalysts', 'Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Bronsted site', 'Bronsted site']"]
["AMF+* = AMF3*","AMF3* = AMF + *","AMF3* = AMF + *","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['*', 'AMF3*']","['*: Empty site H-BEA', 'AMF3*: Adsorbed 2-acetyl-5-methylfuran (2nd orientation)']","['H-BEA', 'HPW']","['Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available']","['Bronsted site', 'Bronsted site']"]
["H2O-ACLM1*+MF = H2O-MF-ACLM1*","H2O-MF-ACLM1* = H2O-ACLM1* + MF","H2O-MF-ACLM1* = H2O-ACLM1* + MF","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['H2O-ACLM1*', 'MF', 'H2O-MF-ACLM1*']","['H2O-ACLM1*: Adsorbed water and acylium ion', 'MF: gaseous methylfuran', 'H2O-MF-ACLM1*: Adsorbed water, 2-methylfuran and acylium ion']","['HPW', 'Not available', 'HPW']","['Bronsted catalysts', 'Not available', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Not available', 'Bronsted site']"]
["H2O-MF-ACLM1* = T-H2O-MF-ACLM1* = H2O-Wh1*","H2O-Wh1* = H2O-MF-ACLM1*","H2O-Wh1* = H2O-MF-ACLM1*","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['H2O-MF-ACLM1*', 'T-H2O-MF-ACLM1*', 'H2O-Wh1*']","['H2O-MF-ACLM1*: Adsorbed water, 2-methylfuran and acylium ion', 'T-H2O-MF-ACLM1*: Transition State after adsorbed water, 2-methylfuran and acylium ion', 'H2O-Wh1*: Adsorbed water and Wheland intermediate']","['HPW', 'HPW', 'HPW']","['Bronsted catalysts', 'Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Bronsted site', 'Bronsted site']"]
["H2O-Wh1* = T-H2O-Wh1* = H2O-AMF1*","H2O-AMF1* = H2O-Wh1*","H2O-AMF1* = H2O-Wh1*","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['H2O-Wh1*', 'T-H2O-Wh1*', 'H2O-AMF1*']","['H2O-Wh1*: Adsorbed water and Wheland intermediate', 'T-H2O-Wh1*: Transition State after adsorbed water and Wheland intermediate', 'H2O-AMF1*: Adsorbed water and 2-acetyl-5-methylfuran']","['HPW', 'HPW', 'HPW']","['Bronsted catalysts', 'Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Bronsted site', 'Bronsted site']"]
["AMF4*+H2O = H2O-AMF1*","H2O-AMF1* = AMF4* + H2O","H2O-AMF1* = AMF4* + H2O","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['AMF4*', 'H2O', 'H2O-AMF1*']","['AMF4*: Adsorbed 2-acetyl-5-methylfuran (3rd orientation)', 'H2O: gaseous H2O', 'H2O-AMF1*: Adsorbed water and 2-acetyl-5-methylfuran']","['HPW', 'Not available', 'HPW']","['Bronsted catalysts', 'Not available', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Not available', 'Bronsted site']"]
["AMF+* = AMF4*","AMF4* = AMF + *","AMF4* = AMF + *","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['*', 'AMF4*']","['*: Empty site H-BEA', 'AMF4*: Adsorbed 2-acetyl-5-methylfuran (3rd orientation)']","['H-BEA', 'HPW']","['Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available']","['Bronsted site', 'Bronsted site']"]
["H2O-ACLX1*+MF = H2O-MF-ACLX1*","H2O-MF-ACLX1* = H2O-ACLX1* + MF","H2O-MF-ACLX1* = H2O-ACLX1* + MF","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['H2O-ACLX1*', 'MF', 'H2O-MF-ACLX1*']","['H2O-ACLX1*: Adsorbed water and acyloxy', 'MF: gaseous methylfuran', 'H2O-MF-ACLX1*: Adsorbed water, 2-methylfuran and acyloxy']","['HPW', 'Not available', 'HPW']","['Bronsted catalysts', 'Not available', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Not available', 'Bronsted site']"]
["H2O-MF-ACLX1* = T-H2O-MF-ACLX1* = H2O-COMP1*","H2O-COMP1* = H2O-MF-ACLX1*","H2O-COMP1* = H2O-MF-ACLX1*","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['H2O-MF-ACLX1*', 'T-H2O-MF-ACLX1*', 'H2O-COMP1*']","['H2O-MF-ACLX1*: Adsorbed water, 2-methylfuran and acyloxy', 'T-H2O-MF-ACLX1*: Transition State after adsorbed water, 2-methylfuran and acyloxy', 'H2O-COMP1*: Adsorbed water and chemisorbed complex']","['HPW', 'HPW', 'HPW']","['Bronsted catalysts', 'Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Bronsted site', 'Bronsted site']"]
["H2O-COMP1* = T-H2O-COMP1* = H2O-Wh2*","H2O-Wh2* = H2O-COMP1*","H2O-Wh2* = H2O-COMP1*","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['H2O-COMP1*', 'T-H2O-COMP1*', 'H2O-Wh2*']","['H2O-COMP1*: Adsorbed water and chemisorbed complex', 'T-H2O-COMP1*: Transition State after adsorbed water and chemisorbed complex', 'H2O-Wh2*: Adsorbed water and Wheland intermediate (2nd orientation0']","['HPW', 'HPW', 'HPW']","['Bronsted catalysts', 'Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Bronsted site', 'Bronsted site']"]
["H2O-Wh2* = T-H2O-Wh2* = H2O-AMF2*","H2O-AMF2* = H2O-Wh2*","H2O-AMF2* = H2O-Wh2*","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['H2O-Wh2*', 'T-H2O-Wh2*', 'H2O-AMF2*']","['H2O-Wh2*: Adsorbed water and Wheland intermediate (2nd orientation0', 'T-H2O-Wh2*: Transition State after adsorbed water and Wheland intermediate (2nd orientation)', 'H2O-AMF2*: Adsorbed water and 2-acetyl-5-methylfuran (2nd orientation)']","['HPW', 'HPW', 'HPW']","['Bronsted catalysts', 'Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Bronsted site', 'Bronsted site', 'Bronsted site']"]
["H2O*+AMF = H2O-AMF2*","H2O-AMF2* = H2O* + AMF","H2O-AMF2* = H2O* + AMF","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['H2O*', 'H2O-AMF2*']","['H2O*: Adsorbed water', 'H2O-AMF2*: Adsorbed water and 2-acetyl-5-methylfuran (2nd orientation)']","['HPW', 'HPW']","['Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available']","['Bronsted site', 'Bronsted site']"]
["H2O+* = H2O*","H2O* = H2O + *","H2O* = H2O + *","direct_Acylation_of_2Methylfuran_by_Acetic_Acid","Bronsted Acid Catalysis of the Direct Acylation of 2‑Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement","['H2O', '*', 'H2O*']","['H2O: gaseous H2O', '*: Empty site H-BEA', 'H2O*: Adsorbed water']","['Not available', 'H-BEA', 'HPW']","['Not available', 'Bronsted catalysts', 'Bronsted catalysts']","['Not available', 'Not available', 'Not available']","['Not available', 'Bronsted site', 'Bronsted site']"]
["H2 + 2Ru = 2H_adsorbed + 2Ru","H_adsorbed + Ru = [HH] + Ru","H_adsorbed + Ru = H2 + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['H2']","['H2: Gas phase hydrogen']","['Not available']","['Not available']","['Not available']","['Not available']"]
["C2H4 + Ru = CH2CH2_adsorbed + Ru","CH2CH2_adsorbed + Ru = C=C + Ru","CH2CH2_adsorbed + Ru = C2H4 + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['C2H4', 'Ru', 'CH2CH2_adsorbed']","['C2H4: Gas phase ethene', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2CH2_adsorbed: CH2CH2 adsorbed']","['Not available', 'Not available', 'Ru']","['Not available', 'Not available', 1.0]","['Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Terrace']"]
["C2H6 + 2Ru  = CH3CH2_adsorbed + H_adsorbed + 2Ru","CH3CH2_adsorbed + H_adsorbed + Ru = CC + Ru","CH3CH2_adsorbed + H_adsorbed + Ru = C2H6 + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['C2H6', 'CH3CH2_adsorbed', 'H_adsorbed']","['C2H6: Gas phase ethane', 'CH3CH2_adsorbed: CH3CH2 adsorbed', 'H_adsorbed: H adsorbed']","['Not available', 'Ru', 'Ru']","['Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available']","['Not available', 'Terrace', 'Terrace']"]
["CH4 + 2Ru  = CH3_adsorbed + H_adsorbed + 2Ru","CH3_adsorbed + H_adsorbed + Ru = C + Ru","CH3_adsorbed + H_adsorbed + Ru = CH4 + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH4', 'CH3_adsorbed', 'H_adsorbed']","['CH4: gaseous state', 'CH3_adsorbed: CH3 adsorbed', 'H_adsorbed: H adsorbed']","['Not available', 'Ru', 'Ru']","['Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available']","['Not available', 'Terrace', 'Terrace']"]
[" CH3CH2_adsorbed+Ru = CH2CH2_adsorbed+H_adsorbed+Ru","CH2CH2_adsorbed + H_adsorbed + Ru = CH3CH2_adsorbed + Ru","CH2CH2_adsorbed + H_adsorbed + Ru = CH3CH2_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CH2_adsorbed', 'Ru', 'CH2CH2_adsorbed', 'H_adsorbed']","['CH3CH2_adsorbed: CH3CH2 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2CH2_adsorbed: CH2CH2 adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CH_adsorbed+Ru = CH2CH_adsorbed+H_adsorbed+Ru","CH2CH_adsorbed + H_adsorbed + Ru = CH3CH_adsorbed + Ru","CH2CH_adsorbed + H_adsorbed + Ru = CH3CH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CH_adsorbed', 'Ru', 'CH2CH_adsorbed', 'H_adsorbed']","['CH3CH_adsorbed: CH3CH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2CH_adsorbed: CH2CH adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH3C_adsorbed+Ru = CH2C_adsorbed+H_adsorbed+Ru","CH2C_adsorbed + H_adsorbed + Ru = CH3C_adsorbed + Ru","CH2C_adsorbed + H_adsorbed + Ru = CH3C_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3C_adsorbed', 'Ru', 'CH2C_adsorbed', 'H_adsorbed']","['CH3C_adsorbed: CH3C adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2C_adsorbed: CH2C adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CH2_adsorbed+Ru = CH3CH_adsorbed+H_adsorbed+Ru","CH3CH_adsorbed + H_adsorbed + Ru = CH3CH2_adsorbed + Ru","CH3CH_adsorbed + H_adsorbed + Ru = CH3CH2_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CH2_adsorbed', 'Ru', 'CH3CH_adsorbed', 'H_adsorbed']","['CH3CH2_adsorbed: CH3CH2 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3CH_adsorbed: CH3CH adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CH2_adsorbed+Ru = CH2CH_adsorbed+H_adsorbed+Ru","CH2CH_adsorbed + H_adsorbed + Ru = CH2CH2_adsorbed + Ru","CH2CH_adsorbed + H_adsorbed + Ru = CH2CH2_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CH2_adsorbed', 'Ru', 'CH2CH_adsorbed', 'H_adsorbed']","['CH2CH2_adsorbed: CH2CH2 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2CH_adsorbed: CH2CH adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CH_adsorbed+Ru = CHCH_adsorbed+H_adsorbed+Ru","CHCH_adsorbed + H_adsorbed + Ru = CH2CH_adsorbed + Ru","CHCH_adsorbed + H_adsorbed + Ru = CH2CH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CH_adsorbed', 'Ru', 'CHCH_adsorbed', 'H_adsorbed']","['CH2CH_adsorbed: CH2CH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CHCH_adsorbed: CHCH adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2C_adsorbed+Ru = CHC_adsorbed+H_adsorbed+Ru","CHC_adsorbed + H_adsorbed + Ru = CH2C_adsorbed + Ru","CHC_adsorbed + H_adsorbed + Ru = CH2C_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2C_adsorbed', 'Ru', 'CHC_adsorbed', 'H_adsorbed']","['CH2C_adsorbed: CH2C adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CHC_adsorbed: CHC adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CH_adsorbed+Ru = CH3C_adsorbed+H_adsorbed+Ru","CH3C_adsorbed + H_adsorbed + Ru = CH3CH_adsorbed + Ru","CH3C_adsorbed + H_adsorbed + Ru = CH3CH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CH_adsorbed', 'Ru', 'CH3C_adsorbed', 'H_adsorbed']","['CH3CH_adsorbed: CH3CH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3C_adsorbed: CH3C adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CH_adsorbed+Ru = CH2C_adsorbed+H_adsorbed+Ru","CH2C_adsorbed + H_adsorbed + Ru = CH2CH_adsorbed + Ru","CH2C_adsorbed + H_adsorbed + Ru = CH2CH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CH_adsorbed', 'Ru', 'CH2C_adsorbed', 'H_adsorbed']","['CH2CH_adsorbed: CH2CH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2C_adsorbed: CH2C adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CHCH_adsorbed+Ru = CHC_adsorbed+H_adsorbed+Ru","CHC_adsorbed + H_adsorbed + Ru = CHCH_adsorbed + Ru","CHC_adsorbed + H_adsorbed + Ru = CHCH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CHCH_adsorbed', 'Ru', 'CHC_adsorbed', 'H_adsorbed']","['CHCH_adsorbed: CHCH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CHC_adsorbed: CHC adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CHC_adsorbed+Ru = CC_adsorbed+H_adsorbed+Ru","CC_adsorbed + H_adsorbed + Ru = CHC_adsorbed + Ru","CC_adsorbed + H_adsorbed + Ru = CHC_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CHC_adsorbed', 'Ru', 'CC_adsorbed', 'H_adsorbed']","['CHC_adsorbed: CHC adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CC_adsorbed: CC adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CH_adsorbed+Ru = CH_adsorbed+CH3_adsorbed+Ru","CH_adsorbed + CH3_adsorbed + Ru = CH3CH_adsorbed + Ru","CH_adsorbed + CH3_adsorbed + Ru = CH3CH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CH_adsorbed', 'Ru', 'CH_adsorbed', 'CH3_adsorbed']","['CH3CH_adsorbed: CH3CH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH_adsorbed: CH adsorbed', 'CH3_adsorbed: CH3 adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH3C_adsorbed+Ru = C_adsorbed+CH3_adsorbed+Ru","C_adsorbed + CH3_adsorbed + Ru = CH3C_adsorbed + Ru","C_adsorbed + CH3_adsorbed + Ru = CH3C_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3C_adsorbed', 'Ru', 'C_adsorbed', 'CH3_adsorbed']","['CH3C_adsorbed: CH3C adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'C_adsorbed: C adsorbed', 'CH3_adsorbed: CH3 adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CH2_adsorbed+Ru = CH2_adsorbed+CH2_adsorbed+Ru","CH2_adsorbed + CH2_adsorbed + Ru = CH2CH2_adsorbed + Ru","CH2_adsorbed + CH2_adsorbed + Ru = CH2CH2_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CH2_adsorbed', 'Ru', 'CH2_adsorbed']","['CH2CH2_adsorbed: CH2CH2 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2_adsorbed: CH2 adsorbed']","['Ru', 'Not available', 'Ru']","[1.0, 'Not available', 1.0]","['Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace']"]
[" CH2CH_adsorbed+Ru = CH_adsorbed+CH2_adsorbed+Ru","CH_adsorbed + CH2_adsorbed + Ru = CH2CH_adsorbed + Ru","CH_adsorbed + CH2_adsorbed + Ru = CH2CH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CH_adsorbed', 'Ru', 'CH_adsorbed', 'CH2_adsorbed']","['CH2CH_adsorbed: CH2CH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH_adsorbed: CH adsorbed', 'CH2_adsorbed: CH2 adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CHCH_adsorbed+Ru = CH_adsorbed+CH_adsorbed+Ru","CH_adsorbed + CH_adsorbed + Ru = CHCH_adsorbed + Ru","CH_adsorbed + CH_adsorbed + Ru = CHCH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CHCH_adsorbed', 'Ru', 'CH_adsorbed']","['CHCH_adsorbed: CHCH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH_adsorbed: CH adsorbed']","['Ru', 'Not available', 'Ru']","[1.0, 'Not available', 1.0]","['Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace']"]
[" CC_adsorbed+Ru = C_adsorbed+C_adsorbed+Ru","C_adsorbed + C_adsorbed + Ru = CC_adsorbed + Ru","C_adsorbed + C_adsorbed + Ru = CC_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CC_adsorbed', 'Ru', 'C_adsorbed']","['CC_adsorbed: CC adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'C_adsorbed: C adsorbed']","['Ru', 'Not available', 'Ru']","[1.0, 'Not available', 1.0]","['Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace']"]
["CH3_adsorbed + Ru = CH2_adsorbed + H_adsorbed + Ru","CH2_adsorbed + H_adsorbed + Ru = CH3_adsorbed + Ru","CH2_adsorbed + H_adsorbed + Ru = CH3_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3_adsorbed', 'Ru', 'CH2_adsorbed', 'H_adsorbed']","['CH3_adsorbed: CH3 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2_adsorbed: CH2 adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
["CH2_adsorbed + Ru = CH_adsorbed + H_adsorbed + Ru","CH_adsorbed + H_adsorbed + Ru = CH2_adsorbed + Ru","CH_adsorbed + H_adsorbed + Ru = CH2_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2_adsorbed', 'Ru', 'CH_adsorbed', 'H_adsorbed']","['CH2_adsorbed: CH2 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH_adsorbed: CH adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
["CH_adsorbed + Ru = C_adsorbed + H_adsorbed + Ru","C_adsorbed + H_adsorbed + Ru = CH_adsorbed + Ru","C_adsorbed + H_adsorbed + Ru = CH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH_adsorbed', 'Ru', 'C_adsorbed', 'H_adsorbed']","['CH_adsorbed: CH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'C_adsorbed: C adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
["CH2C_adsorbed + Ru = C_adsorbed + CH2_adsorbed + Ru","C_adsorbed + CH2_adsorbed + Ru = CH2C_adsorbed + Ru","C_adsorbed + CH2_adsorbed + Ru = CH2C_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2C_adsorbed', 'Ru', 'C_adsorbed', 'CH2_adsorbed']","['CH2C_adsorbed: CH2C adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'C_adsorbed: C adsorbed', 'CH2_adsorbed: CH2 adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
["CH3CH2_adsorbed+Ru = CH3_adsorbed+CH2_adsorbed+Ru","CH3_adsorbed + CH2_adsorbed + Ru = CH3CH2_adsorbed + Ru","CH3_adsorbed + CH2_adsorbed + Ru = CH3CH2_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CH2_adsorbed', 'Ru', 'CH3_adsorbed', 'CH2_adsorbed']","['CH3CH2_adsorbed: CH3CH2 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3_adsorbed: CH3 adsorbed', 'CH2_adsorbed: CH2 adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
["CHC_adsorbed+Ru = CH_adsorbed+C_adsorbed+Ru","CH_adsorbed + C_adsorbed + Ru = CHC_adsorbed + Ru","CH_adsorbed + C_adsorbed + Ru = CHC_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CHC_adsorbed', 'Ru', 'CH_adsorbed', 'C_adsorbed']","['CHC_adsorbed: CHC adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH_adsorbed: CH adsorbed', 'C_adsorbed: C adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
["CH3CHCH2 + Ru = CH3CHCH2_adsorbed + Ru","CH3CHCH2_adsorbed + Ru = CH3CHCH2 + Ru","CH3CHCH2_adsorbed + Ru = CH3CHCH2 + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CHCH2', 'Ru', 'CH3CHCH2_adsorbed']","['CH3CHCH2: CH3CHCH2 gas phase-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3CHCH2_adsorbed: CH3CHCH2 adsorbed']","['Not available', 'Not available', 'Ru']","['Not available', 'Not available', 1.0]","['Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Terrace']"]
["C3H8+Ru = C3H8_adsorbed+Ru","C3H8_adsorbed + Ru = CCC + Ru","C3H8_adsorbed + Ru = C3H8 + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['C3H8', 'Ru', 'C3H8_adsorbed']","['C3H8: gaseous state', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'C3H8_adsorbed: Propane Adsorbed']","['Not available', 'Not available', 'Ru']","['Not available', 'Not available', 1.0]","['Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Terrace']"]
["C2H6+Ru=C2H6_adsorbed+Ru","C2H6_adsorbed + Ru = CC + Ru","C2H6_adsorbed + Ru = C2H6 + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['C2H6', 'Ru', 'C2H6_adsorbed']","['C2H6: Gas phase ethane', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'C2H6_adsorbed: Ethane Adsorbed']","['Not available', 'Not available', 'Ru']","['Not available', 'Not available', 1.0]","['Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Terrace']"]
["CH4+Ru=CH4_adsorbed+Ru","CH4_adsorbed + Ru = C + Ru","CH4_adsorbed + Ru = CH4 + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH4', 'Ru', 'CH4_adsorbed']","['CH4: gaseous state', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH4_adsorbed: CH4 adsorbed']","['Not available', 'Not available', 'Ru']","['Not available', 'Not available', 1.0]","['Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Terrace']"]
["C2H6_adsorbed + Ru  = CH3CH2_adsorbed + H_adsorbed + Ru","CH3CH2_adsorbed + H_adsorbed + Ru = C2H6_adsorbed + Ru","CH3CH2_adsorbed + H_adsorbed + Ru = C2H6_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['C2H6_adsorbed', 'Ru', 'CH3CH2_adsorbed', 'H_adsorbed']","['C2H6_adsorbed: Ethane Adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3CH2_adsorbed: CH3CH2 adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
["CH4_adsorbed + Ru  = CH3_adsorbed + H_adsorbed + Ru","CH3_adsorbed + H_adsorbed + Ru = CH4_adsorbed + Ru","CH3_adsorbed + H_adsorbed + Ru = CH4_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH4_adsorbed', 'Ru', 'CH3_adsorbed', 'H_adsorbed']","['CH4_adsorbed: CH4 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3_adsorbed: CH3 adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" C3H8_adsorbed+Ru = CH3CHCH3_adsorbed+H_adsorbed+Ru","CH3CHCH3_adsorbed + H_adsorbed + Ru = C3H8_adsorbed + Ru","CH3CHCH3_adsorbed + H_adsorbed + Ru = C3H8_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['C3H8_adsorbed', 'Ru', 'CH3CHCH3_adsorbed', 'H_adsorbed']","['C3H8_adsorbed: Propane Adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3CHCH3_adsorbed: CH3CHCH3 adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" C3H8_adsorbed+Ru = CH3CH2CH2_adsorbed+H_adsorbed+Ru","CH3CH2CH2_adsorbed + H_adsorbed + Ru = C3H8_adsorbed + Ru","CH3CH2CH2_adsorbed + H_adsorbed + Ru = C3H8_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['C3H8_adsorbed', 'Ru', 'CH3CH2CH2_adsorbed', 'H_adsorbed']","['C3H8_adsorbed: Propane Adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3CH2CH2_adsorbed: CH3CH2CH2 adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CH2CH2_adsorbed+Ru = CH2CH2CH2_adsorbed+H_adsorbed+Ru","CH2CH2CH2_adsorbed + H_adsorbed + Ru = CH3CH2CH2_adsorbed + Ru","CH2CH2CH2_adsorbed + H_adsorbed + Ru = CH3CH2CH2_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CH2CH2_adsorbed', 'Ru', 'CH2CH2CH2_adsorbed', 'H_adsorbed']","['CH3CH2CH2_adsorbed: CH3CH2CH2 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2CH2CH2_adsorbed: CH2CH2CH2 adsorbed-DFT calculation not provided in dataset', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Not available', 'Ru']","[1.0, 'Not available', 'Not available', 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Not available', 'Terrace']"]
[" CH3CH2CH_adsorbed+Ru = CH2CH2CH_adsorbed+H_adsorbed+Ru","CH2CH2CH_adsorbed + H_adsorbed + Ru = CH3CH2CH_adsorbed + Ru","CH2CH2CH_adsorbed + H_adsorbed + Ru = CH3CH2CH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CH2CH_adsorbed', 'Ru', 'CH2CH2CH_adsorbed', 'H_adsorbed']","['CH3CH2CH_adsorbed: CH3CH2CH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2CH2CH_adsorbed: CH2CH2CH adsorbed-DFT calculation not provided in dataset', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Not available', 'Ru']","[1.0, 'Not available', 'Not available', 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Not available', 'Terrace']"]
[" CH3CH2C_adsorbed+Ru = CH2CH2C_adsorbed+H_adsorbed+Ru","CH2CH2C_adsorbed + H_adsorbed + Ru = CH3CH2C_adsorbed + Ru","CH2CH2C_adsorbed + H_adsorbed + Ru = CH3CH2C_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CH2C_adsorbed', 'Ru', 'CH2CH2C_adsorbed', 'H_adsorbed']","['CH3CH2C_adsorbed: CH3CH2C adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2CH2C_adsorbed: CH2CH2C adsorbed-DFT calculation not provided in dataset', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Not available', 'Ru']","[1.0, 'Not available', 'Not available', 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Not available', 'Terrace']"]
[" CH3CHCH3_adsorbed+Ru = CH3CHCH2_adsorbed+H_adsorbed+Ru","CH3CHCH2_adsorbed + H_adsorbed + Ru = CH3CHCH3_adsorbed + Ru","CH3CHCH2_adsorbed + H_adsorbed + Ru = CH3CHCH3_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CHCH3_adsorbed', 'Ru', 'CH3CHCH2_adsorbed', 'H_adsorbed']","['CH3CHCH3_adsorbed: CH3CHCH3 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3CHCH2_adsorbed: CH3CHCH2 adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CH2CH2_adsorbed+Ru = CH3CHCH2_adsorbed+H_adsorbed+Ru","CH3CHCH2_adsorbed + H_adsorbed + Ru = CH3CH2CH2_adsorbed + Ru","CH3CHCH2_adsorbed + H_adsorbed + Ru = CH3CH2CH2_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CH2CH2_adsorbed', 'Ru', 'CH3CHCH2_adsorbed', 'H_adsorbed']","['CH3CH2CH2_adsorbed: CH3CH2CH2 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3CHCH2_adsorbed: CH3CHCH2 adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CHCH2_adsorbed+Ru = CH2CHCH2_adsorbed+H_adsorbed+Ru","CH2CHCH2_adsorbed + H_adsorbed + Ru = CH3CHCH2_adsorbed + Ru","CH2CHCH2_adsorbed + H_adsorbed + Ru = CH3CHCH2_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CHCH2_adsorbed', 'Ru', 'CH2CHCH2_adsorbed', 'H_adsorbed']","['CH3CHCH2_adsorbed: CH3CHCH2 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2CHCH2_adsorbed: CH2CHCH2 adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CH2CH2_adsorbed+Ru = CH2CHCH2_adsorbed+H_adsorbed+Ru","CH2CHCH2_adsorbed + H_adsorbed + Ru = CH2CH2CH2_adsorbed + Ru","CH2CHCH2_adsorbed + H_adsorbed + Ru = CH2CH2CH2_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CH2CH2_adsorbed', 'Ru', 'CH2CHCH2_adsorbed', 'H_adsorbed']","['CH2CH2CH2_adsorbed: CH2CH2CH2 adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2CHCH2_adsorbed: CH2CHCH2 adsorbed', 'H_adsorbed: H adsorbed']","['Not available', 'Not available', 'Ru', 'Ru']","['Not available', 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CHCH_adsorbed+Ru = CH2CHCH_adsorbed+H_adsorbed+Ru","CH2CHCH_adsorbed + H_adsorbed + Ru = CH3CHCH_adsorbed + Ru","CH2CHCH_adsorbed + H_adsorbed + Ru = CH3CHCH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CHCH_adsorbed', 'Ru', 'CH2CHCH_adsorbed', 'H_adsorbed']","['CH3CHCH_adsorbed: CH3CHCH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2CHCH_adsorbed: CH2CHCH adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CHC_adsorbed+Ru = CH2CHC_adsorbed+H_adsorbed+Ru","CH2CHC_adsorbed + H_adsorbed + Ru = CH3CHC_adsorbed + Ru","CH2CHC_adsorbed + H_adsorbed + Ru = CH3CHC_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CHC_adsorbed', 'Ru', 'CH2CHC_adsorbed', 'H_adsorbed']","['CH3CHC_adsorbed: CH3CHC adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2CHC_adsorbed: CH2CHC adsorbed-DFT calculation not provided in dataset', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Not available', 'Ru']","[1.0, 'Not available', 'Not available', 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Not available', 'Terrace']"]
[" CH3CCH3_adsorbed+Ru = CH3CCH2_adsorbed+H_adsorbed+Ru","CH3CCH2_adsorbed + H_adsorbed + Ru = CH3CCH3_adsorbed + Ru","CH3CCH2_adsorbed + H_adsorbed + Ru = CH3CCH3_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CCH3_adsorbed', 'Ru', 'CH3CCH2_adsorbed', 'H_adsorbed']","['CH3CCH3_adsorbed: CH3CCH3 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3CCH2_adsorbed: CH3CCH2 adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CH2CH_adsorbed+Ru = CH3CHCH_adsorbed+H_adsorbed+Ru","CH3CHCH_adsorbed + H_adsorbed + Ru = CH3CH2CH_adsorbed + Ru","CH3CHCH_adsorbed + H_adsorbed + Ru = CH3CH2CH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CH2CH_adsorbed', 'Ru', 'CH3CHCH_adsorbed', 'H_adsorbed']","['CH3CH2CH_adsorbed: CH3CH2CH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3CHCH_adsorbed: CH3CHCH adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CCH2_adsorbed+Ru = CH2CCH2_adsorbed+H_adsorbed+Ru","CH2CCH2_adsorbed + H_adsorbed + Ru = CH3CCH2_adsorbed + Ru","CH2CCH2_adsorbed + H_adsorbed + Ru = CH3CCH2_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CCH2_adsorbed', 'Ru', 'CH2CCH2_adsorbed', 'H_adsorbed']","['CH3CCH2_adsorbed: CH3CCH2 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2CCH2_adsorbed: CH2CCH2 adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CH2CH_adsorbed+Ru = CH2CHCH_adsorbed+H_adsorbed+Ru","CH2CHCH_adsorbed + H_adsorbed + Ru = CH2CH2CH_adsorbed + Ru","CH2CHCH_adsorbed + H_adsorbed + Ru = CH2CH2CH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CH2CH_adsorbed', 'Ru', 'CH2CHCH_adsorbed', 'H_adsorbed']","['CH2CH2CH_adsorbed: CH2CH2CH adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2CHCH_adsorbed: CH2CHCH adsorbed', 'H_adsorbed: H adsorbed']","['Not available', 'Not available', 'Ru', 'Ru']","['Not available', 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CCH_adsorbed+Ru = CH2CCH_adsorbed+H_adsorbed+Ru","CH2CCH_adsorbed + H_adsorbed + Ru = CH3CCH_adsorbed + Ru","CH2CCH_adsorbed + H_adsorbed + Ru = CH3CCH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CCH_adsorbed', 'Ru', 'CH2CCH_adsorbed', 'H_adsorbed']","['CH3CCH_adsorbed: CH3CCH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2CCH_adsorbed: CH2CCH adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CHCH2CH_adsorbed+Ru = CHCHCH_adsorbed+H_adsorbed+Ru","CHCHCH_adsorbed + H_adsorbed + Ru = CHCH2CH_adsorbed + Ru","CHCHCH_adsorbed + H_adsorbed + Ru = CHCH2CH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CHCH2CH_adsorbed', 'Ru', 'CHCHCH_adsorbed', 'H_adsorbed']","['CHCH2CH_adsorbed: CHCH2CH adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CHCHCH_adsorbed: CHCHCH adsorbed', 'H_adsorbed: H adsorbed']","['Not available', 'Not available', 'Ru', 'Ru']","['Not available', 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CC_adsorbed+Ru = CH2CC_adsorbed+H_adsorbed+Ru","CH2CC_adsorbed + H_adsorbed + Ru = CH3CC_adsorbed + Ru","CH2CC_adsorbed + H_adsorbed + Ru = CH3CC_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CC_adsorbed', 'Ru', 'CH2CC_adsorbed', 'H_adsorbed']","['CH3CC_adsorbed: CH3CC adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2CC_adsorbed: CH2CC adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CH2C_adsorbed+Ru = CH3CHC_adsorbed+H_adsorbed+Ru","CH3CHC_adsorbed + H_adsorbed + Ru = CH3CH2C_adsorbed + Ru","CH3CHC_adsorbed + H_adsorbed + Ru = CH3CH2C_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CH2C_adsorbed', 'Ru', 'CH3CHC_adsorbed', 'H_adsorbed']","['CH3CH2C_adsorbed: CH3CH2C adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3CHC_adsorbed: CH3CHC adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CH2C_adsorbed+Ru = CH2CHC_adsorbed+H_adsorbed+Ru","CH2CHC_adsorbed + H_adsorbed + Ru = CH2CH2C_adsorbed + Ru","CH2CHC_adsorbed + H_adsorbed + Ru = CH2CH2C_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CH2C_adsorbed', 'Ru', 'CH2CHC_adsorbed', 'H_adsorbed']","['CH2CH2C_adsorbed: CH2CH2C adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2CHC_adsorbed: CH2CHC adsorbed-DFT calculation not provided in dataset', 'H_adsorbed: H adsorbed']","['Not available', 'Not available', 'Not available', 'Ru']","['Not available', 'Not available', 'Not available', 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available', 'Terrace']"]
[" CHCH2C_adsorbed+Ru = CHCHC_adsorbed+H_adsorbed+Ru","CHCHC_adsorbed + H_adsorbed + Ru = CHCH2C_adsorbed + Ru","CHCHC_adsorbed + H_adsorbed + Ru = CHCH2C_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CHCH2C_adsorbed', 'Ru', 'CHCHC_adsorbed', 'H_adsorbed']","['CHCH2C_adsorbed: CHCH2C adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CHCHC_adsorbed: CHCHC adsorbed-DFT calculation not provided in dataset', 'H_adsorbed: H adsorbed']","['Not available', 'Not available', 'Not available', 'Ru']","['Not available', 'Not available', 'Not available', 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available', 'Terrace']"]
[" CCH2C_adsorbed+Ru = CHCC_adsorbed+H_adsorbed+Ru","CHCC_adsorbed + H_adsorbed + Ru = CCH2C_adsorbed + Ru","CHCC_adsorbed + H_adsorbed + Ru = CCH2C_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CCH2C_adsorbed', 'Ru', 'CHCC_adsorbed', 'H_adsorbed']","['CCH2C_adsorbed: CCH2C adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CHCC_adsorbed: CHCC adsorbed', 'H_adsorbed: H adsorbed']","['Not available', 'Not available', 'Ru', 'Ru']","['Not available', 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CHCH3_adsorbed+Ru = CH3CCH3_adsorbed+H_adsorbed+Ru","CH3CCH3_adsorbed + H_adsorbed + Ru = CH3CHCH3_adsorbed + Ru","CH3CCH3_adsorbed + H_adsorbed + Ru = CH3CHCH3_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CHCH3_adsorbed', 'Ru', 'CH3CCH3_adsorbed', 'H_adsorbed']","['CH3CHCH3_adsorbed: CH3CHCH3 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3CCH3_adsorbed: CH3CCH3 adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CH2CH2_adsorbed+Ru = CH3CH2CH_adsorbed+H_adsorbed+Ru","CH3CH2CH_adsorbed + H_adsorbed + Ru = CH3CH2CH2_adsorbed + Ru","CH3CH2CH_adsorbed + H_adsorbed + Ru = CH3CH2CH2_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CH2CH2_adsorbed', 'Ru', 'CH3CH2CH_adsorbed', 'H_adsorbed']","['CH3CH2CH2_adsorbed: CH3CH2CH2 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3CH2CH_adsorbed: CH3CH2CH adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CH2CH2_adsorbed+Ru = CH2CH2CH_adsorbed+H_adsorbed+Ru","CH2CH2CH_adsorbed + H_adsorbed + Ru = CH2CH2CH2_adsorbed + Ru","CH2CH2CH_adsorbed + H_adsorbed + Ru = CH2CH2CH2_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CH2CH2_adsorbed', 'Ru', 'CH2CH2CH_adsorbed', 'H_adsorbed']","['CH2CH2CH2_adsorbed: CH2CH2CH2 adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2CH2CH_adsorbed: CH2CH2CH adsorbed-DFT calculation not provided in dataset', 'H_adsorbed: H adsorbed']","['Not available', 'Not available', 'Not available', 'Ru']","['Not available', 'Not available', 'Not available', 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available', 'Terrace']"]
[" CH2CH2CH_adsorbed+Ru = CHCH2CH_adsorbed+H_adsorbed+Ru","CHCH2CH_adsorbed + H_adsorbed + Ru = CH2CH2CH_adsorbed + Ru","CHCH2CH_adsorbed + H_adsorbed + Ru = CH2CH2CH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CH2CH_adsorbed', 'Ru', 'CHCH2CH_adsorbed', 'H_adsorbed']","['CH2CH2CH_adsorbed: CH2CH2CH adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CHCH2CH_adsorbed: CHCH2CH adsorbed-DFT calculation not provided in dataset', 'H_adsorbed: H adsorbed']","['Not available', 'Not available', 'Not available', 'Ru']","['Not available', 'Not available', 'Not available', 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available', 'Terrace']"]
[" CH2CH2C_adsorbed+Ru = CHCH2C_adsorbed+H_adsorbed+Ru","CHCH2C_adsorbed + H_adsorbed + Ru = CH2CH2C_adsorbed + Ru","CHCH2C_adsorbed + H_adsorbed + Ru = CH2CH2C_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CH2C_adsorbed', 'Ru', 'CHCH2C_adsorbed', 'H_adsorbed']","['CH2CH2C_adsorbed: CH2CH2C adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CHCH2C_adsorbed: CHCH2C adsorbed-DFT calculation not provided in dataset', 'H_adsorbed: H adsorbed']","['Not available', 'Not available', 'Not available', 'Ru']","['Not available', 'Not available', 'Not available', 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available', 'Terrace']"]
[" CH3CHCH2_adsorbed+Ru = CH3CCH2_adsorbed+H_adsorbed+Ru","CH3CCH2_adsorbed + H_adsorbed + Ru = CH3CHCH2_adsorbed + Ru","CH3CCH2_adsorbed + H_adsorbed + Ru = CH3CHCH2_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CHCH2_adsorbed', 'Ru', 'CH3CCH2_adsorbed', 'H_adsorbed']","['CH3CHCH2_adsorbed: CH3CHCH2 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3CCH2_adsorbed: CH3CCH2 adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CHCH2_adsorbed+Ru = CH3CHCH_adsorbed+H_adsorbed+Ru","CH3CHCH_adsorbed + H_adsorbed + Ru = CH3CHCH2_adsorbed + Ru","CH3CHCH_adsorbed + H_adsorbed + Ru = CH3CHCH2_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CHCH2_adsorbed', 'Ru', 'CH3CHCH_adsorbed', 'H_adsorbed']","['CH3CHCH2_adsorbed: CH3CHCH2 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3CHCH_adsorbed: CH3CHCH adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CHCH2_adsorbed+Ru = CH2CCH2_adsorbed+H_adsorbed+Ru","CH2CCH2_adsorbed + H_adsorbed + Ru = CH2CHCH2_adsorbed + Ru","CH2CCH2_adsorbed + H_adsorbed + Ru = CH2CHCH2_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CHCH2_adsorbed', 'Ru', 'CH2CCH2_adsorbed', 'H_adsorbed']","['CH2CHCH2_adsorbed: CH2CHCH2 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2CCH2_adsorbed: CH2CCH2 adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CHCH2_adsorbed+Ru = CH2CHCH_adsorbed+H_adsorbed+Ru","CH2CHCH_adsorbed + H_adsorbed + Ru = CH2CHCH2_adsorbed + Ru","CH2CHCH_adsorbed + H_adsorbed + Ru = CH2CHCH2_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CHCH2_adsorbed', 'Ru', 'CH2CHCH_adsorbed', 'H_adsorbed']","['CH2CHCH2_adsorbed: CH2CHCH2 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2CHCH_adsorbed: CH2CHCH adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CHCH_adsorbed+Ru = CHCHCH_adsorbed+H_adsorbed+Ru","CHCHCH_adsorbed + H_adsorbed + Ru = CH2CHCH_adsorbed + Ru","CHCHCH_adsorbed + H_adsorbed + Ru = CH2CHCH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CHCH_adsorbed', 'Ru', 'CHCHCH_adsorbed', 'H_adsorbed']","['CH2CHCH_adsorbed: CH2CHCH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CHCHCH_adsorbed: CHCHCH adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CHC_adsorbed+Ru = CHCHC_adsorbed+H_adsorbed+Ru","CHCHC_adsorbed + H_adsorbed + Ru = CH2CHC_adsorbed + Ru","CHCHC_adsorbed + H_adsorbed + Ru = CH2CHC_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CHC_adsorbed', 'Ru', 'CHCHC_adsorbed', 'H_adsorbed']","['CH2CHC_adsorbed: CH2CHC adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CHCHC_adsorbed: CHCHC adsorbed-DFT calculation not provided in dataset', 'H_adsorbed: H adsorbed']","['Not available', 'Not available', 'Not available', 'Ru']","['Not available', 'Not available', 'Not available', 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available', 'Terrace']"]
[" CH3CCH2_adsorbed+Ru = CH3CCH_adsorbed+H_adsorbed+Ru","CH3CCH_adsorbed + H_adsorbed + Ru = CH3CCH2_adsorbed + Ru","CH3CCH_adsorbed + H_adsorbed + Ru = CH3CCH2_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CCH2_adsorbed', 'Ru', 'CH3CCH_adsorbed', 'H_adsorbed']","['CH3CCH2_adsorbed: CH3CCH2 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3CCH_adsorbed: CH3CCH adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CHCH_adsorbed+Ru = CH3CCH_adsorbed+H_adsorbed+Ru","CH3CCH_adsorbed + H_adsorbed + Ru = CH3CHCH_adsorbed + Ru","CH3CCH_adsorbed + H_adsorbed + Ru = CH3CHCH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CHCH_adsorbed', 'Ru', 'CH3CCH_adsorbed', 'H_adsorbed']","['CH3CHCH_adsorbed: CH3CHCH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3CCH_adsorbed: CH3CCH adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CCH2_adsorbed+Ru = CH2CCH_adsorbed+H_adsorbed+Ru","CH2CCH_adsorbed + H_adsorbed + Ru = CH2CCH2_adsorbed + Ru","CH2CCH_adsorbed + H_adsorbed + Ru = CH2CCH2_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CCH2_adsorbed', 'Ru', 'CH2CCH_adsorbed', 'H_adsorbed']","['CH2CCH2_adsorbed: CH2CCH2 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2CCH_adsorbed: CH2CCH adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CHCH_adsorbed+Ru = CH2CCH_adsorbed+H_adsorbed+Ru","CH2CCH_adsorbed + H_adsorbed + Ru = CH2CHCH_adsorbed + Ru","CH2CCH_adsorbed + H_adsorbed + Ru = CH2CHCH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CHCH_adsorbed', 'Ru', 'CH2CCH_adsorbed', 'H_adsorbed']","['CH2CHCH_adsorbed: CH2CHCH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2CCH_adsorbed: CH2CCH adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CCH_adsorbed+Ru = CHCCH_adsorbed+H_adsorbed+Ru","CHCCH_adsorbed + H_adsorbed + Ru = CH2CCH_adsorbed + Ru","CHCCH_adsorbed + H_adsorbed + Ru = CH2CCH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CCH_adsorbed', 'Ru', 'CHCCH_adsorbed', 'H_adsorbed']","['CH2CCH_adsorbed: CH2CCH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CHCCH_adsorbed: CHCCH adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CHCHCH_adsorbed+Ru = CHCCH_adsorbed+H_adsorbed+Ru","CHCCH_adsorbed + H_adsorbed + Ru = CHCHCH_adsorbed + Ru","CHCCH_adsorbed + H_adsorbed + Ru = CHCHCH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CHCHCH_adsorbed', 'Ru', 'CHCCH_adsorbed', 'H_adsorbed']","['CHCHCH_adsorbed: CHCHCH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CHCCH_adsorbed: CHCCH adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CC_adsorbed+Ru = CHCC_adsorbed+H_adsorbed+Ru","CHCC_adsorbed + H_adsorbed + Ru = CH2CC_adsorbed + Ru","CHCC_adsorbed + H_adsorbed + Ru = CH2CC_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CC_adsorbed', 'Ru', 'CHCC_adsorbed', 'H_adsorbed']","['CH2CC_adsorbed: CH2CC adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CHCC_adsorbed: CHCC adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CHC_adsorbed+Ru = CH3CC_adsorbed+H_adsorbed+Ru","CH3CC_adsorbed + H_adsorbed + Ru = CH3CHC_adsorbed + Ru","CH3CC_adsorbed + H_adsorbed + Ru = CH3CHC_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CHC_adsorbed', 'Ru', 'CH3CC_adsorbed', 'H_adsorbed']","['CH3CHC_adsorbed: CH3CHC adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3CC_adsorbed: CH3CC adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CHC_adsorbed+Ru = CH2CC_adsorbed+H_adsorbed+Ru","CH2CC_adsorbed + H_adsorbed + Ru = CH2CHC_adsorbed + Ru","CH2CC_adsorbed + H_adsorbed + Ru = CH2CHC_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CHC_adsorbed', 'Ru', 'CH2CC_adsorbed', 'H_adsorbed']","['CH2CHC_adsorbed: CH2CHC adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2CC_adsorbed: CH2CC adsorbed', 'H_adsorbed: H adsorbed']","['Not available', 'Not available', 'Ru', 'Ru']","['Not available', 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Terrace', 'Terrace']"]
[" CHCHC_adsorbed+Ru = CHCC_adsorbed+H_adsorbed+Ru","CHCC_adsorbed + H_adsorbed + Ru = CHCHC_adsorbed + Ru","CHCC_adsorbed + H_adsorbed + Ru = CHCHC_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CHCHC_adsorbed', 'Ru', 'CHCC_adsorbed', 'H_adsorbed']","['CHCHC_adsorbed: CHCHC adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CHCC_adsorbed: CHCC adsorbed', 'H_adsorbed: H adsorbed']","['Not available', 'Not available', 'Ru', 'Ru']","['Not available', 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Terrace', 'Terrace']"]
[" CCHC_adsorbed+Ru = CCC_adsorbed+H_adsorbed+Ru","CCC_adsorbed + H_adsorbed + Ru = CCHC_adsorbed + Ru","CCC_adsorbed + H_adsorbed + Ru = CCHC_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CCHC_adsorbed', 'Ru', 'CCC_adsorbed', 'H_adsorbed']","['CCHC_adsorbed: CCHC adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CCC_adsorbed: CCC adsorbed-DFT calculation not provided in dataset', 'H_adsorbed: H adsorbed']","['Not available', 'Not available', 'Not available', 'Ru']","['Not available', 'Not available', 'Not available', 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available', 'Terrace']"]
[" CH3CH2CH_adsorbed+Ru = CH3CH2C_adsorbed+H_adsorbed+Ru","CH3CH2C_adsorbed + H_adsorbed + Ru = CH3CH2CH_adsorbed + Ru","CH3CH2C_adsorbed + H_adsorbed + Ru = CH3CH2CH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CH2CH_adsorbed', 'Ru', 'CH3CH2C_adsorbed', 'H_adsorbed']","['CH3CH2CH_adsorbed: CH3CH2CH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3CH2C_adsorbed: CH3CH2C adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CHCH_adsorbed+Ru = CH3CHC_adsorbed+H_adsorbed+Ru","CH3CHC_adsorbed + H_adsorbed + Ru = CH3CHCH_adsorbed + Ru","CH3CHC_adsorbed + H_adsorbed + Ru = CH3CHCH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CHCH_adsorbed', 'Ru', 'CH3CHC_adsorbed', 'H_adsorbed']","['CH3CHCH_adsorbed: CH3CHCH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3CHC_adsorbed: CH3CHC adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CH2CH_adsorbed+Ru = CH2CH2C_adsorbed+H_adsorbed+Ru","CH2CH2C_adsorbed + H_adsorbed + Ru = CH2CH2CH_adsorbed + Ru","CH2CH2C_adsorbed + H_adsorbed + Ru = CH2CH2CH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CH2CH_adsorbed', 'Ru', 'CH2CH2C_adsorbed', 'H_adsorbed']","['CH2CH2CH_adsorbed: CH2CH2CH adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2CH2C_adsorbed: CH2CH2C adsorbed-DFT calculation not provided in dataset', 'H_adsorbed: H adsorbed']","['Not available', 'Not available', 'Not available', 'Ru']","['Not available', 'Not available', 'Not available', 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available', 'Terrace']"]
[" CH2CHCH_adsorbed+Ru = CH2CHC_adsorbed+H_adsorbed+Ru","CH2CHC_adsorbed + H_adsorbed + Ru = CH2CHCH_adsorbed + Ru","CH2CHC_adsorbed + H_adsorbed + Ru = CH2CHCH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CHCH_adsorbed', 'Ru', 'CH2CHC_adsorbed', 'H_adsorbed']","['CH2CHCH_adsorbed: CH2CHCH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2CHC_adsorbed: CH2CHC adsorbed-DFT calculation not provided in dataset', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Not available', 'Ru']","[1.0, 'Not available', 'Not available', 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Not available', 'Terrace']"]
[" CH3CCH_adsorbed+Ru = CH3CC_adsorbed+H_adsorbed+Ru","CH3CC_adsorbed + H_adsorbed + Ru = CH3CCH_adsorbed + Ru","CH3CC_adsorbed + H_adsorbed + Ru = CH3CCH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CCH_adsorbed', 'Ru', 'CH3CC_adsorbed', 'H_adsorbed']","['CH3CCH_adsorbed: CH3CCH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3CC_adsorbed: CH3CC adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CHCH2CH_adsorbed+Ru = CHCH2C_adsorbed+H_adsorbed+Ru","CHCH2C_adsorbed + H_adsorbed + Ru = CHCH2CH_adsorbed + Ru","CHCH2C_adsorbed + H_adsorbed + Ru = CHCH2CH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CHCH2CH_adsorbed', 'Ru', 'CHCH2C_adsorbed', 'H_adsorbed']","['CHCH2CH_adsorbed: CHCH2CH adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CHCH2C_adsorbed: CHCH2C adsorbed-DFT calculation not provided in dataset', 'H_adsorbed: H adsorbed']","['Not available', 'Not available', 'Not available', 'Ru']","['Not available', 'Not available', 'Not available', 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available', 'Terrace']"]
[" CH2CCH_adsorbed+Ru = CH2CC_adsorbed+H_adsorbed+Ru","CH2CC_adsorbed + H_adsorbed + Ru = CH2CCH_adsorbed + Ru","CH2CC_adsorbed + H_adsorbed + Ru = CH2CCH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CCH_adsorbed', 'Ru', 'CH2CC_adsorbed', 'H_adsorbed']","['CH2CCH_adsorbed: CH2CCH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2CC_adsorbed: CH2CC adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CHCHCH_adsorbed+Ru = CHCHC_adsorbed+H_adsorbed+Ru","CHCHC_adsorbed + H_adsorbed + Ru = CHCHCH_adsorbed + Ru","CHCHC_adsorbed + H_adsorbed + Ru = CHCHCH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CHCHCH_adsorbed', 'Ru', 'CHCHC_adsorbed', 'H_adsorbed']","['CHCHCH_adsorbed: CHCHCH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CHCHC_adsorbed: CHCHC adsorbed-DFT calculation not provided in dataset', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Not available', 'Ru']","[1.0, 'Not available', 'Not available', 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Not available', 'Terrace']"]
[" CHCH2C_adsorbed+Ru = CCH2C_adsorbed+H_adsorbed+Ru","CCH2C_adsorbed + H_adsorbed + Ru = CHCH2C_adsorbed + Ru","CCH2C_adsorbed + H_adsorbed + Ru = CHCH2C_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CHCH2C_adsorbed', 'Ru', 'CCH2C_adsorbed', 'H_adsorbed']","['CHCH2C_adsorbed: CHCH2C adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CCH2C_adsorbed: CCH2C adsorbed-DFT calculation not provided in dataset', 'H_adsorbed: H adsorbed']","['Not available', 'Not available', 'Not available', 'Ru']","['Not available', 'Not available', 'Not available', 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available', 'Terrace']"]
[" CHCCH_adsorbed+Ru = CHCC_adsorbed+H_adsorbed+Ru","CHCC_adsorbed + H_adsorbed + Ru = CHCCH_adsorbed + Ru","CHCC_adsorbed + H_adsorbed + Ru = CHCCH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CHCCH_adsorbed', 'Ru', 'CHCC_adsorbed', 'H_adsorbed']","['CHCCH_adsorbed: CHCCH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CHCC_adsorbed: CHCC adsorbed', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CHCHC_adsorbed+Ru = CCHC_adsorbed+H_adsorbed+Ru","CCHC_adsorbed + H_adsorbed + Ru = CHCHC_adsorbed + Ru","CCHC_adsorbed + H_adsorbed + Ru = CHCHC_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CHCHC_adsorbed', 'Ru', 'CCHC_adsorbed', 'H_adsorbed']","['CHCHC_adsorbed: CHCHC adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CCHC_adsorbed: CCHC adsorbed-DFT calculation not provided in dataset', 'H_adsorbed: H adsorbed']","['Not available', 'Not available', 'Not available', 'Ru']","['Not available', 'Not available', 'Not available', 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Not available', 'Terrace']"]
[" CHCC_adsorbed+Ru = CCC_adsorbed+H_adsorbed+Ru","CCC_adsorbed + H_adsorbed + Ru = CHCC_adsorbed + Ru","CCC_adsorbed + H_adsorbed + Ru = CHCC_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CHCC_adsorbed', 'Ru', 'CCC_adsorbed', 'H_adsorbed']","['CHCC_adsorbed: CHCC adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CCC_adsorbed: CCC adsorbed-DFT calculation not provided in dataset', 'H_adsorbed: H adsorbed']","['Ru', 'Not available', 'Not available', 'Ru']","[1.0, 'Not available', 'Not available', 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Not available', 'Terrace']"]
[" CH3CHCH3_adsorbed+Ru = CH3CH_adsorbed+CH3_adsorbed+Ru","CH3CH_adsorbed + CH3_adsorbed + Ru = CH3CHCH3_adsorbed + Ru","CH3CH_adsorbed + CH3_adsorbed + Ru = CH3CHCH3_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CHCH3_adsorbed', 'Ru', 'CH3CH_adsorbed', 'CH3_adsorbed']","['CH3CHCH3_adsorbed: CH3CHCH3 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3CH_adsorbed: CH3CH adsorbed', 'CH3_adsorbed: CH3 adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CHCH2_adsorbed+Ru = CH2CH_adsorbed+CH3_adsorbed+Ru","CH2CH_adsorbed + CH3_adsorbed + Ru = CH3CHCH2_adsorbed + Ru","CH2CH_adsorbed + CH3_adsorbed + Ru = CH3CHCH2_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CHCH2_adsorbed', 'Ru', 'CH2CH_adsorbed', 'CH3_adsorbed']","['CH3CHCH2_adsorbed: CH3CHCH2 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2CH_adsorbed: CH2CH adsorbed', 'CH3_adsorbed: CH3 adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CHCH_adsorbed+Ru = CHCH_adsorbed+CH3_adsorbed+Ru","CHCH_adsorbed + CH3_adsorbed + Ru = CH3CHCH_adsorbed + Ru","CHCH_adsorbed + CH3_adsorbed + Ru = CH3CHCH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CHCH_adsorbed', 'Ru', 'CHCH_adsorbed', 'CH3_adsorbed']","['CH3CHCH_adsorbed: CH3CHCH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CHCH_adsorbed: CHCH adsorbed', 'CH3_adsorbed: CH3 adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CHC_adsorbed+Ru = CHC_adsorbed+CH3_adsorbed+Ru","CHC_adsorbed + CH3_adsorbed + Ru = CH3CHC_adsorbed + Ru","CHC_adsorbed + CH3_adsorbed + Ru = CH3CHC_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CHC_adsorbed', 'Ru', 'CHC_adsorbed', 'CH3_adsorbed']","['CH3CHC_adsorbed: CH3CHC adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CHC_adsorbed: CHC adsorbed', 'CH3_adsorbed: CH3 adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CCH3_adsorbed+Ru = CH3C_adsorbed+CH3_adsorbed+Ru","CH3C_adsorbed + CH3_adsorbed + Ru = CH3CCH3_adsorbed + Ru","CH3C_adsorbed + CH3_adsorbed + Ru = CH3CCH3_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CCH3_adsorbed', 'Ru', 'CH3C_adsorbed', 'CH3_adsorbed']","['CH3CCH3_adsorbed: CH3CCH3 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3C_adsorbed: CH3C adsorbed', 'CH3_adsorbed: CH3 adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CCH2_adsorbed+Ru = CH2C_adsorbed+CH3_adsorbed+Ru","CH2C_adsorbed + CH3_adsorbed + Ru = CH3CCH2_adsorbed + Ru","CH2C_adsorbed + CH3_adsorbed + Ru = CH3CCH2_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CCH2_adsorbed', 'Ru', 'CH2C_adsorbed', 'CH3_adsorbed']","['CH3CCH2_adsorbed: CH3CCH2 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2C_adsorbed: CH2C adsorbed', 'CH3_adsorbed: CH3 adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CCH_adsorbed+Ru = CHC_adsorbed+CH3_adsorbed+Ru","CHC_adsorbed + CH3_adsorbed + Ru = CH3CCH_adsorbed + Ru","CHC_adsorbed + CH3_adsorbed + Ru = CH3CCH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CCH_adsorbed', 'Ru', 'CHC_adsorbed', 'CH3_adsorbed']","['CH3CCH_adsorbed: CH3CCH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CHC_adsorbed: CHC adsorbed', 'CH3_adsorbed: CH3 adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CC_adsorbed+Ru = CC_adsorbed+CH3_adsorbed+Ru","CC_adsorbed + CH3_adsorbed + Ru = CH3CC_adsorbed + Ru","CC_adsorbed + CH3_adsorbed + Ru = CH3CC_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CC_adsorbed', 'Ru', 'CC_adsorbed', 'CH3_adsorbed']","['CH3CC_adsorbed: CH3CC adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CC_adsorbed: CC adsorbed', 'CH3_adsorbed: CH3 adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CH2CH2_adsorbed+Ru = CH3CH2_adsorbed+CH2_adsorbed+Ru","CH3CH2_adsorbed + CH2_adsorbed + Ru = CH3CH2CH2_adsorbed + Ru","CH3CH2_adsorbed + CH2_adsorbed + Ru = CH3CH2CH2_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CH2CH2_adsorbed', 'Ru', 'CH3CH2_adsorbed', 'CH2_adsorbed']","['CH3CH2CH2_adsorbed: CH3CH2CH2 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3CH2_adsorbed: CH3CH2 adsorbed', 'CH2_adsorbed: CH2 adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CH2CH2_adsorbed+Ru = CH2_adsorbed+CH2CH2_adsorbed+Ru","CH2_adsorbed + CH2CH2_adsorbed + Ru = CH2CH2CH2_adsorbed + Ru","CH2_adsorbed + CH2CH2_adsorbed + Ru = CH2CH2CH2_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CH2CH2_adsorbed', 'Ru', 'CH2_adsorbed', 'CH2CH2_adsorbed']","['CH2CH2CH2_adsorbed: CH2CH2CH2 adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2_adsorbed: CH2 adsorbed', 'CH2CH2_adsorbed: CH2CH2 adsorbed']","['Not available', 'Not available', 'Ru', 'Ru']","['Not available', 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CH2CH_adsorbed+Ru = CH2CH_adsorbed+CH2_adsorbed+Ru","CH2CH_adsorbed + CH2_adsorbed + Ru = CH2CH2CH_adsorbed + Ru","CH2CH_adsorbed + CH2_adsorbed + Ru = CH2CH2CH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CH2CH_adsorbed', 'Ru', 'CH2CH_adsorbed', 'CH2_adsorbed']","['CH2CH2CH_adsorbed: CH2CH2CH adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2CH_adsorbed: CH2CH adsorbed', 'CH2_adsorbed: CH2 adsorbed']","['Not available', 'Not available', 'Ru', 'Ru']","['Not available', 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CH2C_adsorbed+Ru = CH2C_adsorbed+CH2_adsorbed+Ru","CH2C_adsorbed + CH2_adsorbed + Ru = CH2CH2C_adsorbed + Ru","CH2C_adsorbed + CH2_adsorbed + Ru = CH2CH2C_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CH2C_adsorbed', 'Ru', 'CH2C_adsorbed', 'CH2_adsorbed']","['CH2CH2C_adsorbed: CH2CH2C adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2C_adsorbed: CH2C adsorbed', 'CH2_adsorbed: CH2 adsorbed']","['Not available', 'Not available', 'Ru', 'Ru']","['Not available', 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CHCH2_adsorbed+Ru = CH3CH_adsorbed+CH2_adsorbed+Ru","CH3CH_adsorbed + CH2_adsorbed + Ru = CH3CHCH2_adsorbed + Ru","CH3CH_adsorbed + CH2_adsorbed + Ru = CH3CHCH2_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CHCH2_adsorbed', 'Ru', 'CH3CH_adsorbed', 'CH2_adsorbed']","['CH3CHCH2_adsorbed: CH3CHCH2 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3CH_adsorbed: CH3CH adsorbed', 'CH2_adsorbed: CH2 adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CHCH2_adsorbed+Ru = CH2CH_adsorbed+CH2_adsorbed+Ru","CH2CH_adsorbed + CH2_adsorbed + Ru = CH2CHCH2_adsorbed + Ru","CH2CH_adsorbed + CH2_adsorbed + Ru = CH2CHCH2_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CHCH2_adsorbed', 'Ru', 'CH2CH_adsorbed', 'CH2_adsorbed']","['CH2CHCH2_adsorbed: CH2CHCH2 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2CH_adsorbed: CH2CH adsorbed', 'CH2_adsorbed: CH2 adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CHCH_adsorbed+Ru = CHCH_adsorbed+CH2_adsorbed+Ru","CHCH_adsorbed + CH2_adsorbed + Ru = CH2CHCH_adsorbed + Ru","CHCH_adsorbed + CH2_adsorbed + Ru = CH2CHCH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CHCH_adsorbed', 'Ru', 'CHCH_adsorbed', 'CH2_adsorbed']","['CH2CHCH_adsorbed: CH2CHCH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CHCH_adsorbed: CHCH adsorbed', 'CH2_adsorbed: CH2 adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CHC_adsorbed+Ru = CHC_adsorbed+CH2_adsorbed+Ru","CHC_adsorbed + CH2_adsorbed + Ru = CH2CHC_adsorbed + Ru","CHC_adsorbed + CH2_adsorbed + Ru = CH2CHC_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CHC_adsorbed', 'Ru', 'CHC_adsorbed', 'CH2_adsorbed']","['CH2CHC_adsorbed: CH2CHC adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CHC_adsorbed: CHC adsorbed', 'CH2_adsorbed: CH2 adsorbed']","['Not available', 'Not available', 'Ru', 'Ru']","['Not available', 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CH2CH_adsorbed+Ru = CH_adsorbed+CH3CH2_adsorbed+Ru","CH_adsorbed + CH3CH2_adsorbed + Ru = CH3CH2CH_adsorbed + Ru","CH_adsorbed + CH3CH2_adsorbed + Ru = CH3CH2CH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CH2CH_adsorbed', 'Ru', 'CH_adsorbed', 'CH3CH2_adsorbed']","['CH3CH2CH_adsorbed: CH3CH2CH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH_adsorbed: CH adsorbed', 'CH3CH2_adsorbed: CH3CH2 adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CH2CH_adsorbed+Ru = CH_adsorbed+CH2CH2_adsorbed+Ru","CH_adsorbed + CH2CH2_adsorbed + Ru = CH2CH2CH_adsorbed + Ru","CH_adsorbed + CH2CH2_adsorbed + Ru = CH2CH2CH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CH2CH_adsorbed', 'Ru', 'CH_adsorbed', 'CH2CH2_adsorbed']","['CH2CH2CH_adsorbed: CH2CH2CH adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH_adsorbed: CH adsorbed', 'CH2CH2_adsorbed: CH2CH2 adsorbed']","['Not available', 'Not available', 'Ru', 'Ru']","['Not available', 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Terrace', 'Terrace']"]
[" CHCH2CH_adsorbed+Ru = CH_adsorbed+CH2CH_adsorbed+Ru","CH_adsorbed + CH2CH_adsorbed + Ru = CHCH2CH_adsorbed + Ru","CH_adsorbed + CH2CH_adsorbed + Ru = CHCH2CH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CHCH2CH_adsorbed', 'Ru', 'CH_adsorbed', 'CH2CH_adsorbed']","['CHCH2CH_adsorbed: CHCH2CH adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH_adsorbed: CH adsorbed', 'CH2CH_adsorbed: CH2CH adsorbed']","['Not available', 'Not available', 'Ru', 'Ru']","['Not available', 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Terrace', 'Terrace']"]
[" CHCH2C_adsorbed+Ru = CH2C_adsorbed+CH_adsorbed+Ru","CH2C_adsorbed + CH_adsorbed + Ru = CHCH2C_adsorbed + Ru","CH2C_adsorbed + CH_adsorbed + Ru = CHCH2C_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CHCH2C_adsorbed', 'Ru', 'CH2C_adsorbed', 'CH_adsorbed']","['CHCH2C_adsorbed: CHCH2C adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2C_adsorbed: CH2C adsorbed', 'CH_adsorbed: CH adsorbed']","['Not available', 'Not available', 'Ru', 'Ru']","['Not available', 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CCH2_adsorbed+Ru = CH3C_adsorbed+CH2_adsorbed+Ru","CH3C_adsorbed + CH2_adsorbed + Ru = CH3CCH2_adsorbed + Ru","CH3C_adsorbed + CH2_adsorbed + Ru = CH3CCH2_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CCH2_adsorbed', 'Ru', 'CH3C_adsorbed', 'CH2_adsorbed']","['CH3CCH2_adsorbed: CH3CCH2 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3C_adsorbed: CH3C adsorbed', 'CH2_adsorbed: CH2 adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CCH2_adsorbed+Ru = CH2C_adsorbed+CH2_adsorbed+Ru","CH2C_adsorbed + CH2_adsorbed + Ru = CH2CCH2_adsorbed + Ru","CH2C_adsorbed + CH2_adsorbed + Ru = CH2CCH2_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CCH2_adsorbed', 'Ru', 'CH2C_adsorbed', 'CH2_adsorbed']","['CH2CCH2_adsorbed: CH2CCH2 adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2C_adsorbed: CH2C adsorbed', 'CH2_adsorbed: CH2 adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CCH_adsorbed+Ru = CHC_adsorbed+CH2_adsorbed+Ru","CHC_adsorbed + CH2_adsorbed + Ru = CH2CCH_adsorbed + Ru","CHC_adsorbed + CH2_adsorbed + Ru = CH2CCH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CCH_adsorbed', 'Ru', 'CHC_adsorbed', 'CH2_adsorbed']","['CH2CCH_adsorbed: CH2CCH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CHC_adsorbed: CHC adsorbed', 'CH2_adsorbed: CH2 adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CC_adsorbed+Ru = CC_adsorbed+CH2_adsorbed+Ru","CC_adsorbed + CH2_adsorbed + Ru = CH2CC_adsorbed + Ru","CC_adsorbed + CH2_adsorbed + Ru = CH2CC_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CC_adsorbed', 'Ru', 'CC_adsorbed', 'CH2_adsorbed']","['CH2CC_adsorbed: CH2CC adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CC_adsorbed: CC adsorbed', 'CH2_adsorbed: CH2 adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CHCH_adsorbed+Ru = CH3CH_adsorbed+CH_adsorbed+Ru","CH3CH_adsorbed + CH_adsorbed + Ru = CH3CHCH_adsorbed + Ru","CH3CH_adsorbed + CH_adsorbed + Ru = CH3CHCH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CHCH_adsorbed', 'Ru', 'CH3CH_adsorbed', 'CH_adsorbed']","['CH3CHCH_adsorbed: CH3CHCH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3CH_adsorbed: CH3CH adsorbed', 'CH_adsorbed: CH adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CHCH_adsorbed+Ru = CH_adsorbed+CH2CH_adsorbed+Ru","CH_adsorbed + CH2CH_adsorbed + Ru = CH2CHCH_adsorbed + Ru","CH_adsorbed + CH2CH_adsorbed + Ru = CH2CHCH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CHCH_adsorbed', 'Ru', 'CH_adsorbed', 'CH2CH_adsorbed']","['CH2CHCH_adsorbed: CH2CHCH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH_adsorbed: CH adsorbed', 'CH2CH_adsorbed: CH2CH adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CHCHCH_adsorbed+Ru = CH_adsorbed+CHCH_adsorbed+Ru","CH_adsorbed + CHCH_adsorbed + Ru = CHCHCH_adsorbed + Ru","CH_adsorbed + CHCH_adsorbed + Ru = CHCHCH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CHCHCH_adsorbed', 'Ru', 'CH_adsorbed', 'CHCH_adsorbed']","['CHCHCH_adsorbed: CHCHCH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH_adsorbed: CH adsorbed', 'CHCH_adsorbed: CHCH adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CHCHC_adsorbed+Ru = CHC_adsorbed+CH_adsorbed+Ru","CHC_adsorbed + CH_adsorbed + Ru = CHCHC_adsorbed + Ru","CHC_adsorbed + CH_adsorbed + Ru = CHCHC_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CHCHC_adsorbed', 'Ru', 'CHC_adsorbed', 'CH_adsorbed']","['CHCHC_adsorbed: CHCHC adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CHC_adsorbed: CHC adsorbed', 'CH_adsorbed: CH adsorbed']","['Not available', 'Not available', 'Ru', 'Ru']","['Not available', 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CCH_adsorbed+Ru = CH3C_adsorbed+CH_adsorbed+Ru","CH3C_adsorbed + CH_adsorbed + Ru = CH3CCH_adsorbed + Ru","CH3C_adsorbed + CH_adsorbed + Ru = CH3CCH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CCH_adsorbed', 'Ru', 'CH3C_adsorbed', 'CH_adsorbed']","['CH3CCH_adsorbed: CH3CCH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3C_adsorbed: CH3C adsorbed', 'CH_adsorbed: CH adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CCH_adsorbed+Ru = CH2C_adsorbed+CH_adsorbed+Ru","CH2C_adsorbed + CH_adsorbed + Ru = CH2CCH_adsorbed + Ru","CH2C_adsorbed + CH_adsorbed + Ru = CH2CCH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CCH_adsorbed', 'Ru', 'CH2C_adsorbed', 'CH_adsorbed']","['CH2CCH_adsorbed: CH2CCH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH2C_adsorbed: CH2C adsorbed', 'CH_adsorbed: CH adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CHCCH_adsorbed+Ru = CHC_adsorbed+CH_adsorbed+Ru","CHC_adsorbed + CH_adsorbed + Ru = CHCCH_adsorbed + Ru","CHC_adsorbed + CH_adsorbed + Ru = CHCCH_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CHCCH_adsorbed', 'Ru', 'CHC_adsorbed', 'CH_adsorbed']","['CHCCH_adsorbed: CHCCH adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CHC_adsorbed: CHC adsorbed', 'CH_adsorbed: CH adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CHCC_adsorbed+Ru = CC_adsorbed+CH_adsorbed+Ru","CC_adsorbed + CH_adsorbed + Ru = CHCC_adsorbed + Ru","CC_adsorbed + CH_adsorbed + Ru = CHCC_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CHCC_adsorbed', 'Ru', 'CC_adsorbed', 'CH_adsorbed']","['CHCC_adsorbed: CHCC adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CC_adsorbed: CC adsorbed', 'CH_adsorbed: CH adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CHC_adsorbed+Ru = C_adsorbed+CH3CH_adsorbed+Ru","C_adsorbed + CH3CH_adsorbed + Ru = CH3CHC_adsorbed + Ru","C_adsorbed + CH3CH_adsorbed + Ru = CH3CHC_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CHC_adsorbed', 'Ru', 'C_adsorbed', 'CH3CH_adsorbed']","['CH3CHC_adsorbed: CH3CHC adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'C_adsorbed: C adsorbed', 'CH3CH_adsorbed: CH3CH adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CHC_adsorbed+Ru = C_adsorbed+CH2CH_adsorbed+Ru","C_adsorbed + CH2CH_adsorbed + Ru = CH2CHC_adsorbed + Ru","C_adsorbed + CH2CH_adsorbed + Ru = CH2CHC_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CHC_adsorbed', 'Ru', 'C_adsorbed', 'CH2CH_adsorbed']","['CH2CHC_adsorbed: CH2CHC adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'C_adsorbed: C adsorbed', 'CH2CH_adsorbed: CH2CH adsorbed']","['Not available', 'Not available', 'Ru', 'Ru']","['Not available', 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Terrace', 'Terrace']"]
[" CHCHC_adsorbed+Ru = C_adsorbed+CHCH_adsorbed+Ru","C_adsorbed + CHCH_adsorbed + Ru = CHCHC_adsorbed + Ru","C_adsorbed + CHCH_adsorbed + Ru = CHCHC_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CHCHC_adsorbed', 'Ru', 'C_adsorbed', 'CHCH_adsorbed']","['CHCHC_adsorbed: CHCHC adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'C_adsorbed: C adsorbed', 'CHCH_adsorbed: CHCH adsorbed']","['Not available', 'Not available', 'Ru', 'Ru']","['Not available', 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Terrace', 'Terrace']"]
[" CCHC_adsorbed+Ru = C_adsorbed+CHC_adsorbed+Ru","C_adsorbed + CHC_adsorbed + Ru = CCHC_adsorbed + Ru","C_adsorbed + CHC_adsorbed + Ru = CCHC_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CCHC_adsorbed', 'Ru', 'C_adsorbed', 'CHC_adsorbed']","['CCHC_adsorbed: CCHC adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'C_adsorbed: C adsorbed', 'CHC_adsorbed: CHC adsorbed']","['Not available', 'Not available', 'Ru', 'Ru']","['Not available', 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Terrace', 'Terrace']"]
[" CH3CC_adsorbed+Ru = CH3C_adsorbed+C_adsorbed+Ru","CH3C_adsorbed + C_adsorbed + Ru = CH3CC_adsorbed + Ru","CH3C_adsorbed + C_adsorbed + Ru = CH3CC_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH3CC_adsorbed', 'Ru', 'CH3C_adsorbed', 'C_adsorbed']","['CH3CC_adsorbed: CH3CC adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'CH3C_adsorbed: CH3C adsorbed', 'C_adsorbed: C adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CH2CC_adsorbed+Ru = C_adsorbed+CH2C_adsorbed+Ru","C_adsorbed + CH2C_adsorbed + Ru = CH2CC_adsorbed + Ru","C_adsorbed + CH2C_adsorbed + Ru = CH2CC_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CH2CC_adsorbed', 'Ru', 'C_adsorbed', 'CH2C_adsorbed']","['CH2CC_adsorbed: CH2CC adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'C_adsorbed: C adsorbed', 'CH2C_adsorbed: CH2C adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CHCC_adsorbed+Ru = C_adsorbed+CHC_adsorbed+Ru","C_adsorbed + CHC_adsorbed + Ru = CHCC_adsorbed + Ru","C_adsorbed + CHC_adsorbed + Ru = CHCC_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CHCC_adsorbed', 'Ru', 'C_adsorbed', 'CHC_adsorbed']","['CHCC_adsorbed: CHCC adsorbed', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'C_adsorbed: C adsorbed', 'CHC_adsorbed: CHC adsorbed']","['Ru', 'Not available', 'Ru', 'Ru']","[1.0, 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Terrace', 'Not available', 'Terrace', 'Terrace']"]
[" CCC_adsorbed+Ru = C_adsorbed+CC_adsorbed+Ru","C_adsorbed + CC_adsorbed + Ru = CCC_adsorbed + Ru","C_adsorbed + CC_adsorbed + Ru = CCC_adsorbed + Ru","Light_alkane_hydrogenolysis_on_Ru","Multiscale Modeling of Hydrogenolysis of Ethane and Propane on Ru(0001): Implications for Plastics Recycling","['CCC_adsorbed', 'Ru', 'C_adsorbed', 'CC_adsorbed']","['CCC_adsorbed: CCC adsorbed-DFT calculation not provided in dataset', 'Ru: Bul Structure Relaxation; 4x4x4 Ru 0001', 'C_adsorbed: C adsorbed', 'CC_adsorbed: CC adsorbed']","['Not available', 'Not available', 'Ru', 'Ru']","['Not available', 'Not available', 1.0, 1.0]","['Not available', 'Not available', 'Not available', 'Not available']","['Not available', 'Not available', 'Terrace', 'Terrace']"]