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. 2023 Dec 6;63(24):7744–7754. doi: 10.1021/acs.jcim.3c01551

Table 2. HOMAB and HOMACHTΔ Indices Calculated for the Molecules Shown in Figure 3, Using, Respectively, Benzene (B) and Cyclohexatriene (CHT) Reference Molecules (See Table 1 and Eqs 10 and 11, Respectively)a.

# HOMAB ENB GEOB HOMACHTΔ ENCHT GEOCHT mean CC variance
1 0.06 0.87 0.07 –0.21 0.38 0.83 1.4542 0.00028
2 0.04 0.26 0.71 0.77 0.04 0.19 1.4279 0.00274
3 0.03 0.18 0.80 0.88 0.01 0.10 1.4226 0.00309
4 0.02 0.89 0.10 –0.19 0.39 0.80 1.4549 0.00037
5 0.01 0.89 0.10 –0.20 0.40 0.80 1.4551 0.00038
6 0.00 0.20 0.80 0.89 0.02 0.10 1.4238 0.00311
7 –0.01 0.92 0.09 –0.22 0.41 0.81 1.4558 0.00035
8 –0.01 0.92 0.09 –0.22 0.41 0.81 1.4559 0.00035
9 –0.04 0.27 0.77 0.83 0.04 0.13 1.4285 0.00299
10 –0.05 0.26 0.78 0.84 0.04 0.12 1.4283 0.00303
a

The calculations were performed at the B3LYP/D3/6-31G** level with the Grimmes D3 empirical dispersion correction. Molecule numbering is as in Figure 3. Moieties 2, 3, 6, 9, and 10 are similar to cyclohexatriene shown in bold.