Summary
The tautobase is a dataset of 1,391 tautomer pairs of organic small molecules. The geometries were refined at xtb level of theory. QM single point energies (reference for this benchmark) were re-computed by InstaDeep in-house at ωB97M-D3(BJ)/def2-TZVPPD level of theory.
Interactive features
Parity scatter plot.
Category
Molecular Reactions
Data availability
Geometries:
Wahl, O., Sander, T., Tautobase: An Open Tautomer Database, Journal of Chemical Information and Modeling 2020 60 (3), 1085-1089, DOI: 10.1021/acs.jcim.0c00035
QM reference energies: MLIP Audit Hugginface.
Computational cost
Low: Two inference calls per tautomer pair.
Additional context
No response
Summary
The tautobase is a dataset of 1,391 tautomer pairs of organic small molecules. The geometries were refined at xtb level of theory. QM single point energies (reference for this benchmark) were re-computed by InstaDeep in-house at ωB97M-D3(BJ)/def2-TZVPPD level of theory.
Interactive features
Parity scatter plot.
Category
Molecular Reactions
Data availability
Geometries:
Wahl, O., Sander, T., Tautobase: An Open Tautomer Database, Journal of Chemical Information and Modeling 2020 60 (3), 1085-1089, DOI: 10.1021/acs.jcim.0c00035
QM reference energies: MLIP Audit Hugginface.
Computational cost
Low: Two inference calls per tautomer pair.
Additional context
No response