Program package. These functionals obtain good geometries of the reactants, transition states (TS), and products in PCET reactions between phenolic compounds and free radicals. We obtained the energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) from geometry optimization with frontier orbital theory. In the calculations, we applied the standard split-valence triple ζ basis sets augmented by the polarization d,p and diffusion orbitals 6-311+G(d,p). The polarized continuum model (PCM)