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. Author manuscript; available in PMC: 2013 Dec 5.
Published in final edited form as: J Am Chem Soc. 2012 Nov 20;134(48):19746–19757. doi: 10.1021/ja308346b

Figure 8.

Figure 8

The metal d-based molecular orbitals for the wild-type iron(II)-azurin from a CASSCF calculation. The right side of the figure shows single excitations that lead to spin-orbit coupling, analyzed under approximate D2d symmetry.