Table 6.

Frontier molecular orbital of 76, 94, 298, and S88.

Comp.	Total Energy (Ha)	Binding Energy (Ha)	HOMO Energy (Ha)	LUMO Energy (Ha)	Dipole Mag	Band Gap Energy (Ha)
76	−1252.956	−9.601	−0.166	−0.070	1.700	0.096
94	−1255.298	−10.037	−0.177	−0.036	3.582	0.141
298	−1401.286	−8.702	−0.195	−0.064	1.094	0.131
S88	−1242.952	−11.181	−0.292	−0.192	3.621	0.101