Dataset

ANI-2x-wB97MD3BJ-def2TZVPP


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Download Dataset Parquet Files 9.7 GB

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
ColabFit ID :
DS_yxeu6us2i6dh_0
Files :
colabfitspec.json
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.
Num. Configurations :
9,649,788
Num. Atoms :
146,703,426
Downloads :
0
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%)
Methods :
DFT-ωB97M+D3(BJ)
Software :
ORCA 4.2.1
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 :
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