Dataset
ANI-2x-wB97MD3BJ-def2TZVPP
Species content of dataset
| Name | ANI-2x-wB97MD3BJ-def2TZVPP |
|---|---|
| Extended ID | ANI-2x-wB97MD3BJ-def2TZVPP__Huddleston-Zubatyuk-Smith-Roitberg-Isayev-Pickering-Devereux-Barros__DS_yxeu6us2i6dh_0 |
| Description | ANI-2x-wB97MD3BJ-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 wB97M level of theory with D3 and BJ energy corrections, using the def2-TZVPP basis set. Configuration sets are divided by number of atoms per structure. Uncorrected SCF energy values and dipoles are recorded in the metadata. |
| Authors |
Kate Huddleston Roman Zubatyuk Justin Smith Adrian Roitberg Olexandr Isayev Ignacio Pickering Christian Devereux Kipton Barros |
| DOI |
10.60732/5bd01ed9
https://commons.datacite.org/doi.org/10.60732/5bd01ed9 https://doi.datacite.org/dois/10.60732%2F5bd01ed9 https://doi.org/10.60732/5bd01ed9 Cite as: Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. "ANI-2x-wB97MD3BJ-def2TZVPP." ColabFit, 2024. https://doi.org/10.60732/5bd01ed9. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
cauchy_stress energy |
| Elements |
C (28.42%)
Cl (0.69%) F (0.8%) H (48.13%) N (10.65%) O (8.55%) S (2.78%) |
| Number of Configurations | 9,649,788 |
| Number of Atoms | 146,703,426 |
| 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_yxeu6us2i6dh_0 |
| Downloads | 0 |
| Files | colabfitspec.json |
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