Table 3.

HOMO and LUMO energies (eV) of 5-chlorocurcumin.

Method	HOMO	LUMO	ΔE	HOMO − 1	LUMO + 1	ΔE	HOMO − 2	LUMO + 2	ΔE
AM1	−10.845	−5.736	−5.109	−11.189	−2.871	−8.318	−11.531	−0.291	−11.24
PM3	−10.461	−11.082	−4.642	−11.477	−5.819	−7.815	−3.267	−0.252	−11.225
MNDO	−10.962	−11.086	−5.944	−11.364	−5.018	−9.373	−1.713	−0.546	−10.818