Kate Huddleston,
Roman Zubatyuk,
Justin Smith,
Adrian Roitberg,
Olexandr Isayev,
Ignacio Pickering,
Christian Devereux,
Kipton Barros,
Version 0 of Colab Fit Dataset published 2024 via ColabFit
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.