It is worth noting that, in accordance with the IUPAC convention, we state every electrochemical potential as a reduction reaction potential. Hereafter, E 0 = ∆G PET /e and E red = ∆G ET /e are indicators for H atom and e -affinity of molecule Q participating oxidation reaction (i.e.Eq. ( )), respectively. The theoretical framework employed in this study has previously been established and extensively used for the pK a , E red. , and E 0 estimations. When compared to the experiments, the predictability of the DFT-calculated E red. and E 0 is very good. 43