Table 5. DFT Calculations of Eugenol Derivatives 5–17 Computed by the B3LYP and 6-311G** (d,p) Basis Set.

no.	EHOMO (eV)	ELOMO (eV)	Eg (eV)	H (eV)	S (eV)	χ (eV)	IP (eV)	ω (eV)
5	–5.959	–1.061	4.898	2.449	302.318	–3.510	3.510	2.503
6	–6.095	–1.524	4.572	2.286	323.815	–3.810	3.810	3.175
7	–5.905	–1.225	4.680	2.340	316.196	–3.565	3.565	2.715
8	–8.003	–0.767	7.236	3.618	204.650	–0.017	0.017	0.000
9	–5.905	–1.687	4.218	2.109	351.114	–3.796	3.796	3.416
10	–5.905	–0.871	5.034	2.517	294.176	–3.388	3.388	2.280
11	–5.823	–2.068	3.755	1.878	394.367	–3.946	3.946	4.146
12	–5.986	–1.497	4.490	2.245	329.834	–3.742	3.742	3.118
13	–5.769	–1.551	4.218	2.209	351.114	–3.660	3.660	3.176
14	–5.986	–1.551	4.435	2.218	333.881	–3.769	3.769	3.202
15	–5.959	–1.279	4.680	2.340	316.411	–3.619	3.619	2.798
16	–5.905	–0.980	4.925	2.463	300.678	–3.442	3.442	2.406
17	–5.905	–0.980	4.925	2.463	300.678	–3.442	3.442	2.406