Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules.

Scientific Data
Peter C St JohnRobert S Paton

Abstract

The stabilities of radicals play a central role in determining the thermodynamics and kinetics of many reactions in organic chemistry. In this data descriptor, we provide consistent and validated quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules containing C, H, N and O atoms. These data consist of optimized 3D geometries, enthalpies, Gibbs free energy, vibrational frequencies, Mulliken charges and spin densities calculated at the M06-2X/def2-TZVP level of theory, which was previously found to have a favorable trade-off between experimental accuracy and computational efficiency. We expect this data to be useful in the further development of machine learning techniques to predict reaction pathways, bond strengths, and other phenomena closely related to organic radical chemistry.

References

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Citations

Mar 9, 2021·Journal of Chemical Information and Modeling·Jianing LuYingkai Zhang
Nov 12, 2021··Vladimir Evgen'vich Tumanov, Andrei Ivanovich Prokhorov

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Software Mentioned

RDKit
ioChem
BD
Hartree AtomCharges
SMARTS
PostgreSQL
MMFF94s
Python
OpenBabel
Gaussian

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