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. Author manuscript; available in PMC: 2008 Oct 17.
Published in final edited form as: J Am Chem Soc. 2007 Sep 22;129(41):12418–12431. doi: 10.1021/ja064167p

Figure 5.

Figure 5

β contours of the E (left) and E +H2O (right) models of the linear Fe-CN bound LS forms. The two α unoccupied contours are not shown for clarity. The designations of the orbitals are written next to them and the %Fe3d, CN2p, S3p are given as well.