. Author manuscript; available in PMC: 2008 Dec 13.

Published in final edited form as: J Phys Chem B. 2007 Nov 17;111(49):13822–13832. doi: 10.1021/jp076401j

Table 7.

Spin densities of atoms in Cpd I in the ⁴A_2u (²A_2u) states obtained by QM(B3LYP)/MM optimization with the Dia_dist, Dia and Dia_CB QM models and several snapshots.

		Fe	O	S	Por
1	Dia_dist1^a	1.06 (1.21)	0.95 (0.90)	0.35 (−0.39)	0.64 (−0.73)
2	Dia_dist2^a	1.13 (1.30)	0.88 (0.82)	0.32 (−0.38)	0.65 (−0.75)
3	Dia_0	1.07 (1.23)	0.93 (0.88)	0.28 (−0.33)	0.69 (−0.79)
4	Dia_80	1.08 (1.25)	0.93 (0.86)	0.28 (−0.32)	0.65 (−0.75)
5	Dia_237	1.09 (1.25)	0.92 (0.87)	0.25 (−0.29)	0.71 (−0.83)
6	Dia_493	1.06 (1.22)	0.95 (0.89)	0.29 (−0.32)	0.68 (−0.79)
7	Dia_0 (1W0E)	1.04 (1.19)	0.97 (0.91)	0.30 (−0.34)	0.68 (−0.77)
8	Dia_CB_493	1.03 (1.19)	0.98 (0.92)	0.29 (−0.33)	0.67 (0.78)
9	Dia_CB_0 (1W0E)	1.11 (1.25)	0.90 (0.85)	0.23 (−0.27)	0.77 (−0.84)

QM(B3LYP)/MM optimization with diazepam after 5.5ns (Dia_dist1) and 6ns (Dia_dist2) of the previous unrestricted MD.⁴⁴