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. 2023 Jan 12;14(6):1491–1502. doi: 10.1039/d2sc05839a

Fig. 4. Energies of the lowest MC and MLCT states in the singlet (left panel) and triplet (right panel) manifolds predicted by various LC-BLYP variants, as well as B3LYP, and CASPT2 reference. Additionally, the energies of the corresponding states calculated with tuned LC-BLYP according to triplet tuning and MC tuning procedures. The percentage of the main character of the states is provided in upper (MLCT) and lower (MC) parts of both panels. Note the different energy scales of both main panels: the triplet energies are less susceptible to changes in optimal parameters.

Fig. 4