Reactants, products, and transition states of radical reactions
Authors/Creators
Description
These data are an add-on to the data available here. All of the reactions described in the following contain radicals, whereas the previous data contained none.
Q-Chem output files, extracted SMILES, activation energies, and enthalpies of formation for 2024 B97-D3/def2-mSVP radical reactions and for 1367 ωB97X-D3/def2-TZVP radical reactions. The raw log files are stored in b97d3_rad.tar.gz and wb97xd3_rad.tar.gz for B97-D3/def2-mSVP and ωB97X-D3/def2-TZVP data, respectively. Each archive contains a separate folder for each reaction. Within each folder are three log files for a reaction corresponding to reactant, product, and transition state. Each log file contains the output of a geometry optimization and harmonic vibrational analysis.
Atom-mapped SMILES, activation energies, and enthalpies of formation for each reaction are listed in the comma-separated values files b97d3_rad.csv and wb97xd3_rad.csv. The reactions are listed in the same order as the corresponding folders in the archive files.