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DFT-optimized structure of [MnIII(O2)(TpPh2)(THF)], with metal-ligand bond lengths and the D-tensor coordinate system from CP-DFT computations (top left panel), and surface contour plots of quasi-restricted Mn 3d-based orbitals (QROs). The sums of Mn 3d and ligand 2p contributions to the spin-up Kohn-Sham orbitals are listed next to the plots of the corresponding QROs.
