Notably, when a different spin state is assumed (singlet or triplet for 1 and 2; triplet or septet for 3 and 4), the computed spectra do not reproduce the experimental results (Figures ). These results confirm the septet (1 and 2) and singlet (3 and 4) spin states and that the valence electronic structures of these complexes are accurately modeled by DFT at the def2-TZVP/BP86 level of theory.