. 2022 Oct 20;7(43):39294–39309. doi: 10.1021/acsomega.2c05441

Table 4. Energies of the Selected FMOs (HOMO – 2–LUMO + 2) of PBMP, BCC, and DBC (eV) along with the HOMO/LUMO Gaps and TDDFT Gaps (eV), Calculated at the B3LYP/6-311+G(d,p) Level with the Implicit Effects from Ethanol.

MOs	energy (eV)	ΔE(HOMO/LUMO) (eV)	ΔE(HOMO/LUMO) (TDDFT) (eV)
PBMP
LUMO	–3.03	3.36	2.91/3.45^a
HOMO	–6.39	3.36	2.91/3.45^a
LUMO + 1	–2.35	4.31
HOMO – 1	–6.66	4.31
LUMO + 2	–1.67	5.07
HOMO – 2	–6.74	5.07
BCC
LUMO	–2.78	3.71	3.11/3.41^a
HOMO	–6.49	3.71
LUMO + 1	–1.48	5.16
HOMO – 1	–6.64	5.16
LUMO + 2	–0.96	6.22
HOMO – 2	–7.18	6.22
DBC
LUMO	–2.69	3.78	3.14/3.42^a
HOMO	–6.47	3.78
LUMO + 1	–1.31	5.31
HOMO – 1	–6.62	5.31
LUMO + 2	–0.69	6.42
HOMO – 2	–7.11	6.42

TD-ωB97XD results.⁴⁷ The ωB97XD functional is a functional from Head-Gordon and co-workers, which includes empirical dispersion using a version of Grimme’s D2 dispersion model.⁴⁸