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| Compound | HOMO (eV) | LUMO (eV) | S1 (eV) | T1 (eV) | ΔEST (meV) | SOC (cm−1) | T d (°C) |
|---|---|---|---|---|---|---|---|
| S2-TRZ | −5.31 | −2.15 | 2.522 | 2.513 | 9 | 0.00545 | 445 |
| S1-TRZ | −5.27 | −2.12 | 2.511 | 2.503 | 8 | 0.00073 | 404 |
| O1-TRZ | −5.27 | −2.12 | 2.517 | 2.508 | 9 | 0.00011 | 390 |
