Error δ TPA [a. u.] Probability density (47.4), exhibits a MSE of -14.5, more than twice as large as its 𝜔 = 33 Bohr -1 counterpart. B3LYP is the worst-performing method among those tested for all indicators, with a MAE of 25.5, a MSE of 16.9, and a SDE of 54.1. Interestingly, all TD-DFT methods (excluding B3LYP) outperform or slightly underperforms the Q-CC2 and I-ADC2 wavefunction methods for all indicators for a fraction of the computational cost. This also indicates that benchmarking TD-DFT on the basis of Q-CC2 results might not always be a fully trustworthy procedure. In Fig. , the MAPE and 𝑅 2 indicators are reported, including a separate analysis for valence and Rydberg transitions that we discuss below.