. Author manuscript; available in PMC: 2011 Nov 9.

Published in final edited form as: J Chem Theory Comput. 2010 Nov 9;6(12):3735–3749. doi: 10.1021/ct100398m

Table 3.

The geometrical parameters of the complexes Fe₂(S-t-Bu)₂(NO)₂ (GIDKIN02) and $Fe {(NO)}_{2} {(S (p - Me) Ph)}_{2}^{-}$ (SONMUE) (which are the greatest outliers in Fig. 3) obtained from two sources – DFT optimization and X-ray crystallography. The distances are given in Angstrom and the angles are in degrees.

	GIDKIN02		SONMUE

Parameter	DFT opt.	X-ray	DFT opt.	X-ray

d(Fe – N)	1.85	1.67	1.76	1.71
d(Fe – S)	2.38	2.25	2.38	2.33
d(N – O)	1.17	1.17	1.18	1.18
d(S – C)	1.90	1.87	1.78	1.80
∠(NFeN)	74.8	116.6	120.3	115.7
∠(SFeS)	100.1	106.2	115.0	111.9