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
Name: ANI-2x-wB97X-def2TZVPP
Extended ID: ANI-2x-wB97X-def2TZVPP__Devereux-Smith-Huddleston-Barros-Zubatyuk-Isayev-Roitberg__DS_5bwpr2n9zxz9_0
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
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
Number of Configurations: 8,481,522
Number of Atoms: 127,828,812
Publication Link: https://doi.org/10.1021/acs.jctc.0c00121
Data Source Link: https://doi.org/10.5281/zenodo.10108942
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