Table 7.

The calculated total energy (E_tot), Enthalpy (H), Gibbs free energy (G), hardness (ɳ), softness (σ, and electron affinity (A) of ZINC000003015356 and Sitagliptin at B3LYP/6–31 + G(d,p) level of theory [^ain Hartree/particle, ^bin cal/mol K, ^cin ev, ^din ev⁻¹].

Entry	Etota	Ha	Ga	Sb	ɳc	σd	Ac
ZINC000003015356	− 1499.321	− 949.320	− 1499.413	139.9	2.560	0.391	1.75
Sitagliptin	− 1557.82	− 1557.82	− 1557.90	172.59	2.38	0.42	0.89