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
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.
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%)
Number of Configurations 9,651,712
Number of Atoms 146,736,809
Links https://doi.org/10.5281/zenodo.10108942
https://doi.org/10.1021/acs.jctc.0c00121
Configuration Sets by Name
Configuration Sets by ID
Calculated Properties
ColabFit ID DS_rde4chkdmm18_0
Files colabfitspec.json

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