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Energies and boundary surface plots of the important β-spin MOs of the reactant and transition state of the [(TMC)FeIII–OOH]2+ reaction with xanthene on the S = 5/2 PES (using acetonitrile as the potential axial ligand, see section 2.4). Mulliken population analysis are given for β-spin HOMO and LUMO of reactant and transition state.
