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Name ANI-2x-B973c-def2mTZVP
Extended ID ANI-2x-B973c-def2mTZVP_HuddlestonZubatyukSmithRoitbergIsayevPickeringDevereuxBarros__DS_gjr8gi1tb8wh_0
Description ANI-2x-B973c-def2mTZVP 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 B973c level of theory using the def2m-TZVP basis set. Configuration sets are divided by number of atoms per structure. Force corrections and dipoles are recorded in the metadata.
Authors Kate Huddleston
Roman Zubatyuk
Justin Smith
Adrian Roitberg
Olexandr Isayev
Ignacio Pickering
Christian Devereux
Kipton Barros
DOI 10.60732/d4e67cf8

Cite as: Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. "ANI-2x-B973c-def2mTZVP." 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 (8.54%)
S (2.78%)
Number of Data Objects 9,643,594
Number of Configurations 9,643,594
Number of Atoms 146,656,635
Configuration Sets by Name
Configuration Sets by ID
Data Objects Too many to display
ColabFit ID DS_gjr8gi1tb8wh_0
Files colabfitspec.json

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