Table 5.

E _HOMO, E _LUMO, E _g, E _Fermi, E _f, IP and EA of styrene monomer, obtained at the B3LYP and $\omega B97XD$ levels of theory. (Energy values are given in eV and wavelength in nm.)

parameters/method	B3LYP	${\displaystyle \omega B97XD}$
E LUMO	−1.154	0.772
E HOMO	−6.300	−8.279
E g	5.146	9.051
λ	240.954	137
E Fermi	−3.727	−3.753
IPv	8.252	8.401
EAv	−0.727	−0.878
E f v	8.979	9.279
IPa	8.105	8.205
EAa	−0.532	−0.623
E f a	8.637	8.828