Table 9. Donors and Acceptors Contributions in the FMOs of RM and AM1–AM6 Molecules.
| molecules | excitation energy state | percentage contribution of donor(eV) | percentage contribution of acceptor(eV) |
|---|---|---|---|
| RM | HOMO | 68.4 | 31.6 |
| LUMO | 38.0 | 62.0 | |
| AM1 | HOMO | 60.7 | 39.3 |
| LUMO | 43.3 | 56.7 | |
| AM2 | HOMO | 61.3 | 38.7 |
| LUMO | 44.5 | 55.5 | |
| AM3 | HOMO | 61.3 | 38.7 |
| LUMO | 45.2 | 54.8 | |
| AM4 | HOMO | 61.5 | 38.5 |
| LUMO | 45.5 | 54.5 | |
| AM5 | HOMO | 62.0 | 38.0 |
| LUMO | 46.4 | 53.6 | |
| AM6 | HOMO | 62.4 | 37.6 |
| LUMO | 46.7 | 53.3 |