ANI-2x-wB97MD3BJ-def2TZVPP ...

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...

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Bibliographic Details
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/10.60732/5bd01ed9
https://materials.colabfit.org/id/DS_yxeu6us2i6dh_0
Description
Summary: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. ...

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