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. Author manuscript; available in PMC: 2012 Mar 21.
Published in final edited form as: Inorg Chem. 2011 Feb 15;50(6):2302–2320. doi: 10.1021/ic1020127

Figure 4.

Figure 4

α and β molecular orbital energy (eV) levels around HOMO and LUMO for the Fe1(IV)(di-μ-oxo)Fe2(IV) model cluster. The atomic orbital contributions to the molecular orbital, which are larger than 1% and are located at the same residue sidechain or at one of the iron sites, are added up to show the location of the molecular orbital. Majority spin is α on Fe1 and β on Fe2 (see Table 1).