Dataset
ANI-2x-wB97X-def2TZVPP
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Species content of dataset
| Name | ANI-2x-wB97X-def2TZVPP |
|---|---|
| Extended ID | ANI-2x-wB97X-def2TZVPP__Devereux-Smith-Huddleston-Barros-Zubatyuk-Isayev-Roitberg__DS_5bwpr2n9zxz9_0 |
| Description | ANI-2x-wB97X-def2TZVPP is a portion of the ANI-2x dataset, which includes DFT-calculated energies for structures from 2 to 63 atoms in size containing H, C, N, O, S, F, and Cl. This portion of ANI-2x was calculated in ORCA at the wB97X level of theory using the def2TZVPP basis set. Configuration sets are divided by number of atoms per structure. Dipoles are recorded in the metadata. |
| Authors |
Christian Devereux Justin S. Smith Kate K. Huddleston Kipton Barros Roman Zubatyuk Olexandr Isayev Adrian E. Roitberg |
| DOI |
10.60732/61569e2c
https://commons.datacite.org/doi.org/10.60732/61569e2c https://doi.datacite.org/dois/10.60732%2F61569e2c https://doi.org/10.60732/61569e2c Cite as: Devereux, C., Smith, J. S., Huddleston, K. K., Barros, K., Zubatyuk, R., Isayev, O., and Roitberg, A. E. "ANI-2x-wB97X-def2TZVPP." ColabFit, 2025. https://doi.org/10.60732/61569e2c. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
energy |
| Elements |
C (28.22%)
Cl (0.66%) F (0.77%) H (48.42%) N (10.65%) O (8.72%) S (2.56%) |
| Number of Configurations | 8,481,522 |
| Number of Atoms | 127,828,812 |
| Publication Link | https://doi.org/10.1021/acs.jctc.0c00121 |
| Data Source Link | https://doi.org/10.5281/zenodo.10108942 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_5bwpr2n9zxz9_0 |
| Downloads | 0 |
| Files | colabfitspec.json |
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