Dataset

ANI-2x-wB97X-631Gd

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Name :

ANI-2x-wB97X-631Gd

Extended ID :

ANI-2x-wB97X-631Gd__Huddleston-Zubatyuk-Smith-Roitberg-Isayev-Pickering-Devereux-Barros__DS_rde4chkdmm18_0

ColabFit ID :

DS_rde4chkdmm18_0

Files :

colabfitspec.json

Description :

ANI-2x-wB97X-631Gd 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 Gaussian 09 at the wB97X level of theory using the 6-31G(d) 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/ac84253d https://commons.datacite.org/doi.org/10.60732/ac84253d https://doi.datacite.org/dois/10.60732%2Fac84253d https://doi.org/10.60732/ac84253d Cite as: Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. "ANI-2x-wB97X-631Gd." ColabFit, 2024. https://doi.org/10.60732/ac84253d.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

9,650,934

Num. Atoms :

146,725,202

Downloads :

Calculated Property Types :

atomic_forces 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-ωB97X

Software :

Gaussian 09

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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