Fit parameters of the linear regression applied to the electrochemical potentials obtained for individual pairs of theoretical methods.

		AQ/AQ˙−	AQ/AQ2−
B3LYP+D3 vs. SCC DFTB/3ob	a	0.92 ± 0.04	0.85 ± 0.03
	b/mV	−49 ± 26	−209 ± 47
	R 2	0.986	0.986
B3LYP+D3 vs. SCC DFTB/mio	a	0.82 ± 0.06	0.73 ± 0.04
	b/mV	−86 ± 48	−360 ± 58
	R 2	0.950	0.972
B3LYP+D3 vs. GFN2-xTB/GBSA	a	0.79 ± 0.04	0.80 ± 0.04
	b/mV	−46 ± 36	−202 ± 66
	R 2	0.974	0.972
B3LYP+D3 vs. GFN2-xTB/ALPB	a	0.72 ± 0.04	0.70 ± 0.02
	b/mV	−122 ± 35	−393 ± 33
	R 2	0.970	0.990
SCC DFTB/mio vs. SCC DFTB/3ob	a	1.08 ± 0.06	1.13 ± 0.05
	b/mV	20 ± 43	180 ± 70
	R 2	0.973	0.983
GFN2-xTB/ALPB vs. GFN2-xTB/GBSA	a	1.09 ± 0.03	1.15 ± 0.04
	b/mV	99 ± 30	280 ± 59
	R 2	0.990	0.989