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The graphical output of the CASSCF/NEVPT2 calculations with CAS(7,5) for the mononuclear molecular fragments of 2. The plot of the d-orbitals splitting calculated by ab initio ligand field theory (AILFT) (A), low-lying ligand-field terms (B), and ligand-field multiplets—Kramers doublets (C). The doublet and quartet spin states are shown in red and green, respectively.
