Quantum Chemical Calculations for over 200,000 Organic Radical Species and 40,000 Associated Closed-shell Molecules

Overview

Journal Sci Data

Specialty Science

Date 2020 Jul 23

PMID 32694541

Citations 24

Authors

Peter C St John

Yanfei Guan

Yeonjoon Kim

Brian D Etz

Seonah Kim

Robert S Paton

Affiliations

Soon will be listed here.

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.

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