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. 2020 Aug 5;59(16):11514–11527. doi: 10.1021/acs.inorgchem.0c01320

Figure 3.

Figure 3

Relative energies (polarized QM energies) of all 35 broken-symmetry solutions of FeVco. All calculations were performed on the crystal structure geometry of the cofactor, with MM point charges included.27 In all cases, the BS7-235 state was found to be favored, and all energies are therefore relative to the BS7-235 solution for each redox state and ligand model. (a) Relative energies for carbonate models. (b) Relative energies if nitrate is the 4-atom ligand. The QM-region size in the QM/MM model is 57 atoms.