Thermodynamic and spin-delocalization determinants of phenolic antioxidant mechanisms: an ωB97X-D/CPCM study of small phenolic acids and non-phenolic controls

This is the final dataset comprised of eleven phenolic compounds and two non-phenolic controls to which the DFT protocol was applied. Geometries and vibrational frequencies were obtained at the ωB97X-D/def2-SVP level, while gas- and solvent-phase single-point energies were refined at ωB97X-D/def2-TZVP with CPCM water, methanol, and benzene. Gibbs free energies were constructed as ESP + Gcorr, and absolute SPLET/SET-PT free energies were evaluated using literature proton and electron free-energy constants. The dataset identifies HAT as the dominant mechanism in all environments examined.