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Name ANI-2x-wB97MD3BJ-def2TZVPP
Extended ID ANI-2x-wB97MD3BJ-def2TZVPP_HuddlestonZubatyukSmithRoitbergIsayevPickeringDevereuxBarros__DS_yxeu6us2i6dh_0
Description ANI-2x-wB97MD3BJ-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 wB97M level of theory with D3 and BJ energy corrections, using the def2-TZVPP basis set. Configuration sets are divided by number of atoms per structure. Uncorrected SCF energy values 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 10.60732/5bd01ed9

Cite as: Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. "ANI-2x-wB97MD3BJ-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_yxeu6us2i6dh_0
Files colabfitspec.json

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