ANI-2x-B973c-def2mTZVP ...

• Main Authors: Huddleston, Kate, Zubatyuk, Roman, Smith, Justin, Roitberg, Adrian, Isayev, Olexandr, Pickering, Ignacio, Devereux, Christian, Kipton Barros
• Format: Dataset
• Language: English
• Published: ColabFit 2024
• Subjects: ColabFit; Dataset; AgPd_NPJ_2021; Materials Science; https//id.loc.gov/authorities/subjects/sh85082094.html; Machine Learning; https//id.loc.gov/authorities/subjects/sh85079324.html; Techniques/Computational Techniques/First-principles calculations; Techniques/Computational Techniques/Machine Learning; Techniques/Computational Techniques/Molecular Dynamics; Research Areas/Atomic & molecular structure/Potential energy surfaces; Research Areas/Electronic structure/Interatomic & molecular potentials; Orca
• Online Access: https://dx.doi.org/10.60732/d4e67cf8; https://materials.colabfit.org/id/DS_gjr8gi1tb8wh_0

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. ...