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

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. Measurement(s) SMILES string • Standard Transformed Enthalpy Change • Standard Gibbs Free Energy Change • vibrational frequency • Charge • spin density • infrared spectrum • organic radical • closed-shell molecules Technology Type(s) computational modeling technique Factor Type(s) molecular structure Machine-accessible metadata file describing the reported data: https://doi.org/10.6084/m9.figshare.12609365