Table 2.

Comparison of oxidation free energies of LC and RF calculated with QM∕MM-MFEP methods to experiments. Units are in eV.

	MFEPa			Experimental datab		ΔΔGc
	ΔG	ΔGvib+ZPE	ΔGabs	ΔG0	$\Delta G_{\mathrm{abs}}^{\mathrm{expt}}$	MFEP	Expt.
LC∕LC⋅−	3.16	0.07	3.23	−0.502	3.7∕4.3	⋯	⋯
RF∕RF⋅−	3.41	0.07	3.48	−0.292	3.9∕4.5	0.25	0.21

^aΔG are the values before any correction. ΔG_vib+ZPE are the corrections considering the vibrational contributions and zero-point energies. ΔG_abs are values of absolute oxidation free energies including the corrections from both vibrational contributions and zero-point energies.

^bExperimental data are based on the standard redox free energies ΔG⁰ from Ref. 82, which are relative to the SHE. $\Delta G_{\mathrm{abs}}^{\mathrm{SHE}}$, the values of the absolute oxidation free energy for SHE, were measured to be from 4.2 to 4.84 eV (Refs. ⁷³, ⁷⁴, ⁷⁵, ⁷⁶, ⁷⁷). The experimental absolute free energies are therefore obtained as $\Delta G_{\mathrm{abs}}^{\mathrm{expt}}=\Delta G^0+\Delta G_{\mathrm{abs}}^{\mathrm{SHE}}$.

^cRelative oxidation free energy difference between the LC and RF molecules.