Table 2. Bond lengths dependence on different density functional models for the structure (MeS)₂[2Fe-2S](SMe)₂.

State	Source (sym)	Fe–Fe	Fe–Sb	Sb–Sb	Fe–St	ref
Oxidized	BP86(D2h)	2.77	2.23	3.50	2.36
	B3LYP(D2h)	2.93	2.28	3.49	2.38
	OPBE(D2h)	2.79	2.23	3.48	2.36
	BP86(D2)	2.68	2.21	3.51	2.35
	B3LYP(D2)	2.83	2.26	3.53	2.37
	OPBE(D2)	2.71	2.21	3.49	2.35
	X-ray: Pdx	2.71/2.72	2.22	3.55	2.35	Obs (a)
	X-ray: S-o-xyl	2.698	2.209	3.498	2.305	Obs (b)
	X-ray Plant ferredoxin	2.72	2.01	3.54	2.23	Obs (b)
Reduced	BP86(D2h)	2.78	2.25	3.53	2.39
	B3LYP(D2h)	3.01	2.26/2.39	3.55	2.48
	OPBE(D2h)	2.83	2.26	3.51	2.41
	BP86(D2)	2.75	2.21/2.27	3.54	2.43, 2.21/
					2.27, 2.41
	B3LYP(D2)	2.95	2.24/2.40	3.58	2.47/2.49
	OPBE(D2)	2.78	2.20/2.90	3.52	2.44/2.40
	X-ray: Pdx	2.69/2.74	2.23	3.53	2.30	Obs (a)

The oxidized charge state [(Fe³⁺, s = 5/2):(Fe³⁺, s = −5/2)] with net multiplicity S = 1, where s is the spin on the particular Fe ion, (reduced) charge state [(Fe³⁺, s = 5/2): (Fe²⁺, s = −4/2)] with net multiplicity S = 2. Calculations of the spin state were carried out using Gaussian 09 combined with the GIFA method [6]. (a) Ref [49], (Pdx) Putidaredoxin with some mutations at non-ligand binding residues (b) Ref [50], (S-o-xyl) ([2Fe-2S](o-xylylenedithiolate)₂ structure.