Reactants, products, and transition states of radical reactions

<p>These data are an add-on to the data available <a href="http://doi.org/10.5281/zenodo.3715478">here</a>. All of the reactions described in the following contain radicals, whereas the previous data contained none.</p> <p>Q-Chem output files, extracted SMILES, activation energies, and enthalpies of formation for 2024 B97-D3/def2-mSVP radical reactions and for 1367 &omega;B97X-D3/def2-TZVP radical reactions. The raw log files are stored in <em>b97d3_rad.tar.gz</em> and <em>wb97xd3_rad.tar.gz</em> for B97-D3/def2-mSVP and &omega;B97X-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.</p> <p>Atom-mapped SMILES, activation energies, and enthalpies of formation for each reaction are listed in the comma-separated values files <em>b97d3_rad.csv</em> and <em>wb97xd3_rad.csv</em>. The reactions are listed in the same order as the corresponding folders in the archive files.</p>