The calculation results for EDSs of BN-doped benzene derivatives 1-18 (Figure ) at the APDFT and PBE0 levels are shown in Figure . PBE0-based APDFT is used. The reference molecule is benzene 1. The lower-order APDFT up to the third-order perturbation expansion fails to reproduce the PBE0 trend (see also , S9, and S11). Moreover, the change in the reference molecule from 1 to 17 or 18 worsens the overall trend (Figure ). At the PBE0 level, the difference in EDSs between 5 and 16 is 1.07