Dataset
WS22_urocanic
Download Dataset XYZ file
| Name | WS22_urocanic |
|---|---|
| Extended ID | WS22_urocanic_JrZhangDralBarbatti__DS_w3sximoit8bj_0 |
| Description | Configurations of urocanic 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 |
10.60732/4b1f8c83
https://commons.datacite.org/doi.org/10.60732/4b1f8c83 https://doi.datacite.org/dois/10.60732%2F4b1f8c83 https://doi.org/10.60732/4b1f8c83 Cite as: Jr, M. P., Zhang, S., Dral, P. O., and Barbatti, M. "WS22 urocanic." ColabFit, 2023. https://doi.org/10.60732/4b1f8c83. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Elements |
C (37.5%) H (37.5%) N (12.5%) O (12.5%) |
| Number of Data Objects | 120,000 |
| Number of Configurations | 120,000 |
| Number of Atoms | 1,920,000 |
| 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) |
| Data Objects | Too many to display |
| ColabFit ID | DS_w3sximoit8bj_0 |
| Files | colabfitspec.json |
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