Dataset

ANI-2x-wB97MV-def2TZVPP


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Download Dataset Parquet Files 9.7 GB

Species content of dataset



Name :
ANI-2x-wB97MV-def2TZVPP
Extended ID :
ANI-2x-wB97MV-def2TZVPP__Huddleston-Zubatyuk-Smith-Roitberg-Isayev-Pickering-Devereux-Barros__DS_wxf8f3t3abul_0
ColabFit ID :
DS_wxf8f3t3abul_0
Files :
colabfitspec.json
Description :
ANI-2x-wB97MV-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 at the WB97MV level of theory using the def2TZVPP 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 :
10.60732/5209eb00 https://commons.datacite.org/doi.org/10.60732/5209eb00 https://doi.datacite.org/dois/10.60732%2F5209eb00 https://doi.org/10.60732/5209eb00 Cite as: Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. "ANI-2x-wB97MV-def2TZVPP." ColabFit, 2024. https://doi.org/10.60732/5209eb00.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
9,649,797
Num. Atoms :
146,703,867
Downloads :
2
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-V
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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