Table 1.

Ereduction of all compounds in this study calculated at B3LYP/6-311++G** and SMD solvation model. For complete half-reactions in acid and base, refer to the electronic supplementary material (calculations.xlsx). The calculated difference in energy between H3O+ and H2O, ΔGsoln=254.0kcalmol1 was used for H+. Calculated EO for 2H+ + 2e ⇌ H2 is 4.98 V.

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