Dataset
WS22_toluene
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| Name | WS22_toluene |
|---|---|
| Extended ID | WS22_toluene__Jr-Zhang-Dral-Barbatti__DS_ztubsom32o4f_0 |
| Description | Configurations of toluene from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program. |
| Authors |
Max Pinheiro Jr Shuang Zhang Pavlo O. Dral Mario Barbatti |
| DOI |
10.60732/c6e1f25a
https://commons.datacite.org/doi.org/10.60732/c6e1f25a https://doi.datacite.org/dois/10.60732%2Fc6e1f25a https://doi.org/10.60732/c6e1f25a Cite as: Jr, M. P., Zhang, S., Dral, P. O., and Barbatti, M. "WS22 toluene." ColabFit, 2023. https://doi.org/10.60732/c6e1f25a. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (46.67%) H (53.33%) |
| Number of Configurations | 100,000 |
| Number of Atoms | 1,500,000 |
| Links |
https://doi.org/10.5281/zenodo.7032333 https://doi.org/10.1038/s41597-023-01998-3 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_ztubsom32o4f_0 |
| Files | colabfitspec.json |
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