Compounds | EHOMO (eV) | ELUMO (eV) | ∆Egap (eV) | I (eV) | A (eV) |
1 | −5.923 | −2.493 | 3.431 | 5.923 | 2.493 |
2 | −5.867 | −2.564 | 3.303 | 5.867 | 2.564 |
3 | −5.897 | −2.454 | 3.443 | 5.897 | 2.454 |
4 | −5.909 | −2.471 | 3.438 | 5.909 | 2.471 |
5 | −5.667 | −2.361 | 3.306 | 5.667 | 2.361 |
6 | −5.432 | −2.428 | 3.004 | 5.432 | 2.428 |