. 2023 Jan 27;8(5):4937–4953. doi: 10.1021/acsomega.2c07148

Table 2. E_HOMO, E_LUMO, ΔE, I, A, η, μ, and ω for the E Chalcone Isomers Computed by DFT(B3LYP) Using 6-311G(d,p) Basis Set and (GO + DC) Procedure.

E	E_HOMO (au)	E_LUMO (au)	ΔE (au)	I	A	η	μ	χ	ω ×10^–4
(2,3)	–0.22264	–0.08534	0.13730	0.22264	0.08534	0.06865	–0.15399	0.15399	8.1395
(2,4)	–0.22263	–0.08708	0.13555	0.22263	0.08708	0.06778	–0.15486	0.15486	8.1262
(2,5)	–0.22272	–0.08795	0.13477	0.22272	0.08795	0.06739	–0.15534	0.15534	8.1297
(2,6)	–0.22036	–0.08075	0.13961	0.22036	0.08075	0.06981	–0.15056	0.15056	7.9113
(3,4)	–0.22271	–0.08821	0.13450	0.22271	0.08821	0.06725	–0.15546	0.15546	8.1264
(3,5)	–0.22399	–0.09054	0.13345	0.22399	0.09054	0.06673	–0.15727	0.15727	8.2513

Table 2. EHOMO, ELUMO, ΔE, I, A, η, μ, and ω for the E Chalcone Isomers Computed by DFT(B3LYP) Using 6-311G(d,p) Basis Set and (GO + DC) Procedure.