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-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.