RDB7-Rad

<p>Atom-mapped SMILES, barrier heights, reaction energies, and Reaction Mechanism Generator (RMG) reaction template for 1143 radical reactions are listed in the comma separated value files <em><strong>wb97xd3_rad.csv</strong></em> and <em><strong>ccsdtf12_rad.csv</strong></em>. These data can be used to augment the previously published <a href="https://zenodo.org/record/6618262">RDB7 dataset</a>.</p> <p>Q-Chem output files for the geometry optimizations and harmonic vibrational analysis are provided at the &omega;B97X-D3/def2-TZVP level of theory and stored in <em><strong>wb97xd3_rad.tar.gz</strong></em>. All output files for the reactant and transition state, as well as many output files for the products, directly come from Grambow&#39;s repository at 10.5281/zenodo.3731554 and are provided here simply for convenience. However, similar to Spiekermann&#39;s 10.5281/zenodo.6618262, new DFT calculations for some of the products are included here. Since all reactions with multiple products from Grambow&#39;s 10.5281/zenodo.3731554 contained one Van Der Waals complex, this repository separates the product complexes into individual product geometries and recalculates the geometry optimization and vibrational frequency at &omega;B97X-D3/def2-TZVP. The numbering of reaction indices matches that from Grambow&#39;s repository to facilitate easy comparison.</p> <p>Molpro output files from the single-point energy calculations are provided at the CCSD(T)-F12/cc-pVDZ-F12 level of theory for each species optimized using &omega;B97X-D3/def2-TZVP. These results are stored in <em><strong>ccsdtf12_rad.tar.gz</strong></em>. The single-point energies are also calculated using UCCSD(T)-F12/cc-pVDZ-F12 for two reactions and are stored in <em><strong>uccsdtf12.zip</strong></em>. This subset is only used for a brief validation comparison.</p>