Figure 2.

Energies and wave function characterization of quartet and doublet states of [Cr(ddpd)₂]³⁺ in water calculated at the CASPT2 level of theory. The lowest-lying states are metal-centered (MC) states and have been labeled using octahedral electronic term notation. States derived from the same terms are shown in the same color. Higher-lying MC and ligand-centered (LC) states are labeled as such in the middle of this figure and not distinguished further. Wave function characterization depicts the all configuration with weights $>10$% in the MS-CASPT2 wave function, where the orbitals depict the three nonbonding $t_{2g}$ (lower levels) and two antibonding $e_g^{*}$ (upper levels) orbitals. More information about the further MC and LC states is given in Section S1 in the SI.