Gaussian 05 (HF/3-21G) | |||
Compounds | E HOMO | E LUMO | ΔE |
I | −0.26631 | −0.22724 | 0.03907 |
II | −0.29445 | −0.21467 | 0.7978 |
III | −0.21113 | −0.18597 | 0.02516 |