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(A) The configuration interaction between dyz and hydroperoxo σ* orbitals of [(TMC)FeIII–OOH]2+ lowers the energy of dyz+σ* orbital as the RAMO. (B) The configuration interaction between hydroperoxo πv* and dxz orbitals of [(N4Py)FeIII–OOH]2+ increases the energy of dxz–πv* orbital as the RAMO.
