RDB7-Rad

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 wb97xd3_rad.csv and ccsdtf12_rad.csv. These data can be used to augment the previously published RDB7 dataset.

Q-Chem output files for the geometry optimizations and harmonic vibrational analysis are provided at the ωB97X-D3/def2-TZVP level of theory and stored in wb97xd3_rad.tar.gz. All output files for the reactant and transition state, as well as many output files for the products, directly come from Grambow's repository at 10.5281/zenodo.3731554 and are provided here simply for convenience. However, similar to Spiekermann's 10.5281/zenodo.6618262, new DFT calculations for some of the products are included here. Since all reactions with multiple products from Grambow'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 ωB97X-D3/def2-TZVP. The numbering of reaction indices matches that from Grambow's repository to facilitate easy comparison.

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 ωB97X-D3/def2-TZVP. These results are stored in ccsdtf12_rad.tar.gz. The single-point energies are also calculated using UCCSD(T)-F12/cc-pVDZ-F12 for two reactions and are stored in uccsdtf12.zip. This subset is only used for a brief validation comparison.