Table 3.
Method | HOMO | LUMO | ΔE | HOMO − 1 | LUMO + 1 | ΔE | HOMO − 2 | LUMO + 2 | ΔE |
---|---|---|---|---|---|---|---|---|---|
AM1 | −10.845 | −5.736 | −5.109 | −11.189 | −2.871 | −8.318 | −11.531 | −0.291 | −11.24 |
PM3 | −10.461 | −11.082 | −4.642 | −11.477 | −5.819 | −7.815 | −3.267 | −0.252 | −11.225 |
MNDO | −10.962 | −11.086 | −5.944 | −11.364 | −5.018 | −9.373 | −1.713 | −0.546 | −10.818 |