Dataset
ANI-2x-wB97X-631Gd
Species content of dataset
| Name | ANI-2x-wB97X-631Gd |
|---|---|
| Extended ID | ANI-2x-wB97X-631Gd__Huddleston-Zubatyuk-Smith-Roitberg-Isayev-Pickering-Devereux-Barros__DS_rde4chkdmm18_0 |
| Description | ANI-2x-wB97X-631Gd 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 Gaussian 09 at the wB97X level of theory using the 6-31G(d) basis set. Configuration sets are divided by number of atoms per structure. |
| Authors |
Kate Huddleston Roman Zubatyuk Justin Smith Adrian Roitberg Olexandr Isayev Ignacio Pickering Christian Devereux Kipton Barros |
| DOI |
10.60732/ac84253d
https://commons.datacite.org/doi.org/10.60732/ac84253d https://doi.datacite.org/dois/10.60732%2Fac84253d https://doi.org/10.60732/ac84253d Cite as: Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. "ANI-2x-wB97X-631Gd." ColabFit, 2024. https://doi.org/10.60732/ac84253d. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces 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 | 9,650,934 |
| Number of Atoms | 146,725,202 |
| 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_rde4chkdmm18_0 |
| Downloads | 0 |
| Files | colabfitspec.json |
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