ANI-2x-B973c-def2mTZVP ...

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 se...

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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/d4e67cf8
https://materials.colabfit.org/id/DS_gjr8gi1tb8wh_0
Description
Summary: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. ...

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