Dataset
C7H10O2
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| Name | C7H10O2 |
|---|---|
| Extended ID | C7H10O2__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_olmzgsz9hmxy_0 |
| 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. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (36.84%) H (52.63%) O (10.53%) |
| Number of Configurations | 6,095 |
| Number of Atoms | 115,805 |
| Links |
https://doi.org/10.6084/m9.figshare.c.978904.v5 https://doi.org/10.1038/sdata.2014.22 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_olmzgsz9hmxy_0 |
| Files | colabfitspec.json |
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