Figure shows the linearly interpolated potential energy profiles between the 3 n* and 3 * minima. Because the 3 n* minimum is more stable and should couple to the ground state more strongly than 3 *, we will focus on this minimum. approximately the same in both structures. The relevant internal coordinates in S0, S1, and T1 minima are compared with previously reported experimental and theoretical data in SI-2. The vertical excitation energies at S0, S1, and T1 minima of benzaldehyde are compared with previous results in SI-3. Generally, the present results calculated with the TD-B3LYP agree reasonably well with the reported CASPT2 energies . However, the energies of the triplet manifold reported in Ref. are closer to the CASPT2 ones than in the present case. The discrepancies seem to be due to our treatment of the triplets as excitations of the singlet reference.