Dataset

C7H10O2


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Name :
C7H10O2
Extended ID :
C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0
ColabFit ID :
DS_olmzgsz9hmxy_0
Files :
colabfitspec.json
Description :
6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory.
Authors :
Raghunathan Ramakrishnan, Pavlo Dral, Matthias Rupp, O. Anatole von Lilienfeld
DOI :
10.60732/64be4f16 https://commons.datacite.org/doi.org/10.60732/64be4f16 https://doi.datacite.org/dois/10.60732%2F64be4f16 https://doi.org/10.60732/64be4f16 Cite as: Ramakrishnan, R., Dral, P., Rupp, M., and Lilienfeld, O. A. "C7H10O2." ColabFit, 2023. https://doi.org/10.60732/64be4f16.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
6,094
Num. Atoms :
115,786
Downloads :
21
Calculated Property Types :
cauchy_stress energy
Elements :
C (36.84%) H (52.63%) O (10.53%)
Methods :
G4MP2
Software :
Gaussian 09
Publication Link :
https://doi.org/10.1038/sdata.2014.22
Data Source Link :
https://doi.org/10.6084/m9.figshare.c.978904.v5
Configuration Sets by Name :
Configuration Sets by ID :
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