Table 8.

B3LYP computed quadrupole splittings.^a

Complex	Iron oxidation state	Spin Population			Exp.b T (K)	Exp. |ΔEQ| (mms−1)	COSMO
		Fe	N	O			η	ΔEQ (mms−1)
[Fe(SEt)4]−	Fe3+	3.87	-	-	4.2	0.620	0.11	−0.20
[Fe(S4C8O4)]2−	Fe2+	3.67	-	-	4.2	3.97	0.96	−3.10
[Fe(SPh)4]2−	Fe2+	3.65	-	-	4.2	3.24	0.75	3.37
[Fe(H2O)5NO]2+	{FeNO}7	3.75	−0.46	−0.48	80	2.1	0.11	−2.39
[Fe(NO)(dtci-Pr2)2]	{FeNO}7	2.00	−0.38	−0.51	4.2	0.890	0.32	0.58

^aB3LYP single point calculations based on OLYP geometries, using ADF.

^bFor references see Table 1.