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

Table 3. E_HOMO, E_LUMO, ΔE, I, A, η, μ and ω for the Z Chalcone Isomers Computed by DFT(B3LYP) Using 6-311G(d,p) Basis Set and (GO + DC) Procedure.

Z	E_HOMO (au)	E_LUMO (au)	ΔE (au)	I	A	H	μ	χ	ω ×10^–4
(2,3)	–0.22383	–0.07705	0.14678	0.22383	0.07705	0.07339	–0.15044	0.15044	8.3049
(2,4)	–0.22404	–0.08108	0.14296	0.22404	0.08108	0.07148	–0.15256	0.15256	8.3183
(2,5)	–0.22392	–0.08017	0.14375	0.22392	0.08017	0.07188	–0.15205	0.15205	8.3079
(2,6)	–0.22060	–0.07252	0.14808	0.22060	0.07252	0.07404	–0.14656	0.14656	7.9518
(3,4)	–0.22375	–0.08715	0.13660	0.22375	0.08715	0.06830	–0.15545	0.15545	8.2522
(3,5)	–0.22475	–0.08860	0.13615	0.22475	0.08860	0.06808	–0.15668	0.15668	8.3552

Table 3. EHOMO, ELUMO, ΔE, I, A, η, μ and ω for the Z Chalcone Isomers Computed by DFT(B3LYP) Using 6-311G(d,p) Basis Set and (GO + DC) Procedure.