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Table 2 Energy (atomic unit) gaps of HOMOs, LUMO, Gap, Hardness and Softness of all drugs

From: Halogen-directed drug design for Alzheimer’s disease: a combined density functional and molecular docking study

Molecules	ε _HOMO	ε _LUMO	Gap	S (Softness)
D_Chair	−0.21374	−0.04412	0.16962	11.79106
D1_Chair	−0.20857	−0.05763	0.15094	13.26787
D2_Chair	−0.21086	−0.06102	0.14984	13.34757
D3_Chair	−0.21101	−0.06008	0.15093	13.25118
D4_Chair	−0.21245	−0.06621	0.14624	13.67614
D5_Chair	−0.22074	−0.04579	0.17495	11.43183

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