Free energies (ΔG) of complex 5 for four spin states (S = 0, 1, 2, and 3) with different DFT functionals; BLYP-D3, M06-L, TPSS-D3, B3LYP-D3, M06, and TPSSh.

	S = 0	S = 1	S = 2	S = 3
BLYP-D3	0.0	1.7	28.4	50.7
M06-L	0.0	−7.2	18.7	31.6
TPSS-D3	0.0	0.4	29.1	48.2
B3LYP-D3	0.0	−7.4	12.9	20.7
M06	0.0	−2.4	10.3	12.5
TPSSh	0.0	−4.6	16.8	26.6