Table 3.

Theoretical parameters.

Comp.	Heat of formation (HF) kcal/mol	EHOMO eV	η eV	χ eV	ω eV
MA	−67.387	−11.066	5.492	5.574	2.829
EA	−72.173	−11.040	5.495	5.546	2.799
nPA	−77.404	−11.044	5.495	5.550	2.803
nBA	−82.791	−11.045	5.495	5.550	2.803
IBA	−82.435	−11.042	5.495	5.548	2.801
MMA	−74.768	−10.548	5.245	5.303	2.681
EMA	−79.542	−10.524	5.249	5.278	2.654
nPMA	−84.767	−10.529	5.248	5.281	2.657
nBMA	−90.156	−10.530	5.248	5.282	2.658

Values were taken from References [14,15].