Name: ANI-2x-wB97X-def2TZVPP
License: CC-BY-4.0

Dataset

ANI-2x-wB97X-def2TZVPP

Download Original Data Files 5.2 GB

Download Dataset Parquet Files 10.3 GB

Download Dataset XYZ Files 2.7 GB

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Species content of dataset

Name :

ANI-2x-wB97X-def2TZVPP

Authors :

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

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.

DOI :

https://doi.org/10.60732/61569e2c https://commons.datacite.org/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.

ColabFit ID :

DS_5bwpr2n9zxz9_0

Extended ID :

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

Date Added :

2025-08-06

License :

CC-BY-4.0

Downloads :

107

Num. Configurations :

8,481,522

Num. Atoms :

127,828,812

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

Spec File :

colabfitspec.json

Configuration Sets by Name :

Configuration Sets by ID :

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