Table 3.

The calculated total energy (E_tot), Enthalpy (H), Gibbs free energy (G), hardness (ɳ), softness (σ), and electron affinity (A) of 6a and 6b at B3LYP/6-31+G**level of theory.

Entry	Etota	Ha	Ga	Sb	ɳc	σd	Ac
6a	−1305.10	−1305.10	−1305.18	172.98	1.50	0.33	1.86
6b	−1344.17	−1344.16	−1344.25	180.303	1.63	0.30	1.86

^ain Hartree/particle.

^bin cal/mol.K.

^cin ev.

^din ev⁻¹.