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. Author manuscript; available in PMC: 2012 Oct 11.
Published in final edited form as: J Chem Theory Comput. 2011 Oct 11;7(10):3232–3247. doi: 10.1021/ct200187d

Figure 5.

Figure 5

Isomer shift fit based on 8 Fe–NO and 12 Fe–S complexes (24 sites) calculated at the B3LYP/STO-TZP//OLYP/STO-TZP COSMO level of theory. The Fe electron density is calculated directly at the nucleus (ρ(0)N, circles) and on a small sphere around the center of the Fe nucleus (ρ(0)S, triangles).