Dataset

ANI-2x-wB97MV-def2TZVPP

Download Original Data Files 2.0 GB

Download Dataset Parquet Files 9.7 GB

Find on Hugging Face 🤗

Species content of dataset

Dataset viewer powered by Hugging Face

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 :

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 :

Report an issue with this dataset

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.