Dataset

ANI-2x-wB97X-def2TZVPP

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Name :

ANI-2x-wB97X-def2TZVPP

Extended ID :

ANI-2x-wB97X-def2TZVPP__Devereux-Smith-Huddleston-Barros-Zubatyuk-Isayev-Roitberg__DS_5bwpr2n9zxz9_0

ColabFit ID :

DS_5bwpr2n9zxz9_0

Files :

colabfitspec.json

Description :

ANI-2x-wB97X-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 wB97X level of theory using the def2TZVPP basis set. Configuration sets are divided by number of atoms per structure. Dipoles are recorded in the metadata.

Authors :

Christian Devereux, Justin S. Smith, Kate K. Huddleston, Kipton Barros, Roman Zubatyuk, Olexandr Isayev, Adrian E. Roitberg

DOI :

10.60732/61569e2c https://commons.datacite.org/doi.org/10.60732/61569e2c https://doi.datacite.org/dois/10.60732%2F61569e2c https://doi.org/10.60732/61569e2c Cite as: Devereux, C., Smith, J. S., Huddleston, K. K., Barros, K., Zubatyuk, R., Isayev, O., and Roitberg, A. E. "ANI-2x-wB97X-def2TZVPP." ColabFit, 2025. https://doi.org/10.60732/61569e2c.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

8,481,522

Num. Atoms :

127,828,812

Downloads :

Calculated Property Types :

energy

Elements :

C (28.22%) Cl (0.66%) F (0.77%) H (48.42%) N (10.65%) O (8.72%) S (2.56%)

Methods :

DFT-ωB97X

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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