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Iron-oxygen bonding in oxy heme. Indicated spin densities, Fe(d) and O(p) characters (main contribution in parenthesis, O1 is Fe-bound), and EUEDs refer to (clockwise) MOs 2, 4, 3, 5, 7, 6 from CASSCF (14, 11) calculations (Table 1 and SI Appendix, Fig. S20). σ-donation and delocalized π/π* backbonding stabilize the O2 ligand. For further analysis, see text and SI Appendix, Table S5.
