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Schematic representation of the electronic configurations and the 3D illustration of the DFT Fe-3d orbitals of the triplet 3A2g and 3Eg (D4h) states of Fe(TPP) (35). Note that for the sake of simplicity we do not show spin-polarized energy levels and we only show one component of the degenerate dxz, dyz orbitals and 3Eg states. The given ΔEQ values were computed at the B3LYP/STO-TZP level of theory and are to be compared with the experimental value of 1.51 mm s–1.
