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Table 2 Energy of HOMOs, LUMOs (a.u.), orbital gap, hardness and softness of Capecitabine and its derivatives

From: Non-covalent interactions involving halogenated derivatives of capecitabine and thymidylate synthase: a computational approach

Ligands	ε_HOMO	ε_LUMO	Orbital Gap	Hardness	Softness
Capecitabine	−0.2394	−0.0616	0.1778	0.0889	11.24
D1	−0.2447	−0.0558	0.1889	0.0944	10.59
D2	−0.2379	−0.0573	0.1801	0.0901	11.10
D3	−0.2327	−0.0543	0.1784	0.0892	11.21
D4	−0.2316	−0.0546	0.1770	0.0850	11.76

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