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(A) MCI results (in a.u.) of diheteroaromatics in their triplet n,π* states (spin-separated) with UCAM-B3LYP/6-311+G(d,p). The purple arrow indicates the aromaticity threshold value for S0 (0.0358). The state orders Tn (n = 1, 2, 3,···) is given above the bars that represent the 3n,π* states. aT2 or higher (see SI Sections S2.1 and S3.1 for further details). (B) NICS(1)zz values in their S0 and 3n,π* states (in ppm).
