Table 2.

Total Energy, E_HOMO, E_LUMO, ∆E, dipole moment, ionization energy, electron affinity and softness parameter calculated at B3LYP/6-31 g(d,p) level for the H-bonded complexes, A/2Bn.

Complex	Total ENERGY, Hartree	EHOMO, eV	ELUMO, eV	∆E, eV	Dipole moment, Debye	I.E, eV	E.A, eV	Global softness S = 1/∆E
A/2B8	− 4251.182	− 6.145	− 2.991	3.155	20.80	6.145	2.991	0.317
A/2B10	− 4408.445	− 6.149	− 2.988	3.161	20.53	6.149	2.988	0.316
A/2B12	− 4565.712	− 6.323	− 3.004	3.318	20.07	6.323	3.004	0.301
A/2B16	− 4880.242	− 6.333	− 3.002	3.331	19.64	6.333	3.002	0.300

E_HOMO energy of the highest occupied molecular orbital, E_LUMO energy of the lowest unoccupied molecular orbital and ∆E = E_LUMO − E_HOMO; orbital energy gap.