Figure 4.

MCI results (in a.u.) of 6-MR monoheteroaromatics in (A) their n,π* triplet states (spin-separated MCI values) with KS-UDFT and (B) their singlet (S) and triplet (T) n,π* states at TD-DFT level, as well as the KS-UDFT results for the ³n,π* states for comparison. The purple arrow in (A) indicates the aromaticity threshold (0.0358). The state orders (T_n and S_n, n = 1, 2, 3,···) given above the bars represent the n,π* states. ^aT₃ or higher. ^bMixed state. See SI Sections S1, S2.1, S3.1, and S3.2 for further details.