Figure 5.

TD-B3LYP*/TZVP calculated triplet states for 1 when invoking the corresponding excitations on a (a) singlet and (b) triplet reference state. The electron configurations corresponding to the individual triplet states are schematically represented in an octahedral ligand field (note that for the sake of simplicity in the case of b we do not show spin-polarized energy levels). For a better contrast, the ¹A₁ ground state potential is also shown. The zero value of the energy scale is set to the minimum of the ¹A₁ potential.