Where all energies are in eV and the subtraction by 4.44 converts the calculated IP and EA from the vacuum to the standard hydrogen electrode scale. The B3LYP single-point calculations were performed using Gaussian16 and employed the PCM solvation model to describe the aqueous environment of the molecules near the molecular solidsolution interface. The B97-3c calculations were performed using Turbomole 7.3 and employed no solvation model.