Table 1.

PBE0/6-31G* theoretical values used to calculate the standard potential.

Redox System	Energy Ox Species, (a.u.)	∆G°(III)(solv), (kcal mol−1)		Energy Red Species, (a.u.)	∆G°(II)(solv), (kcal mol−1)
		Total	Elec. (a)		Total	Elec. (a)
$S{i}_M–UA–FC$	−5172.168587	−5.78	−47.14	−5172.41199	35.55	−5.81
$S{i}_M–Me–FC$	−4666.305597	−5.65	−42.34	−4666.544377	33.21	−3.48
$Ferrocene$	−1649.745848	−40.38	−44.53	−1649.986325	1.43	−2.66

^(a) Electrostatic contribution.