The latter was derived using a larger def2-QZVP basis set to improve convergence and the LC-BLYP functional. The results for the triplet spectrum in the singlet equilibrium geometry are also provided in Supplementary Material Fig. . Remarkably, TDDFT and BSE@GW produce spectra that differ not only in their transition energies and oscillator strengths but also are composed of transitions with different characters. The results in Fig. show that DFT predicts most low-lying singlet states to have an MLCT or a strongly mixed character, whereas the BSE@GW transitions show a weaker mixing. However, we find that both theories accurately predict that the lowest singlet state has a dominant MLCT character,