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Name ANI-2x-wB97MV-def2TZVPP
Extended ID ANI-2x-wB97MV-def2TZVPP_HuddlestonZubatyukSmithRoitbergIsayevPickeringDevereuxBarros__DS_wxf8f3t3abul_0
Description ANI-2x-wB97MV-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 at the WB97MV level of theory using the def2TZVPP 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 10.60732/5209eb00

Cite as: Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. "ANI-2x-wB97MV-def2TZVPP." ColabFit, 2024.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (28.42%)
Cl (0.69%)
F (0.8%)
H (48.13%)
N (10.65%)
O (8.55%)
S (2.78%)
Number of Data Objects 9,650,572
Number of Configurations 9,650,572
Number of Atoms 146,715,621
Configuration Sets by Name
Configuration Sets by ID
Data Objects Too many to display
ColabFit ID DS_wxf8f3t3abul_0
Files colabfitspec.json

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