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. Author manuscript; available in PMC: 2013 Dec 1.
Published in final edited form as: J Biol Inorg Chem. 2012 Sep 30;17(8):1241–1255. doi: 10.1007/s00775-012-0939-3

Fig. 10.

Fig. 10

Valence energy level diagram obtained from geometry-optimized DFT calculations on the Fe(IV) S = 1 heme B. Contour plots were generated in Molden. The Fe (3d) and deprotonate Tyr contributions to the total Mulliken populations are shown next to each contour in black and red, respectively. HOMO highest occupied molecular orbital, LUMO lowest unoccupied molecular orbital