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Calculated absorption features of molecules 1–3.
| Molecule | E/nm (eV) | Major contribution | Oscillator strength |
|---|---|---|---|
| 1 | 1,041 (1.19) | HOMO-1 → LUMO (45%) HOMO → LUMO +1 (55%) |
0.0041 |
| 2 | 892 (1.39) | HOMO-1 → LUMO (46%) HOMO → LUMO+1 (54%) |
0.0087 |
| 3 | 758 (1.64) | HOMO-1 → LUMO (48%) HOMO → LUMO+1 (51%) |
0.0205 |
