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| 1 | 2 | 3 | |
|---|---|---|---|
| LUMO + 1 (eV) | –2.310 | –2.258 | –2.352 |
| LUMO (eV) | –4.565 | –4.530 | –4.590 |
| HOMO – 1 (eV) | –6.244 | –6.193 | –5.992 |
| HOMO (eV) | –5.927 | –5.933 | –6.076 |
| IP (eV) | 5.927 | 5.933 | 6.076 |
| EA (eV) | 4.565 | 4.530 | 4.590 |
| ΔE (eV) | 1.362 | 1.403 | 1.486 |
| μ (eV) | –5.246 | –5.232 | –5.333 |
| η (eV) | 0.681 | 0.702 | 0.743 |
| S (eV–1) | 1.469 | 1.425 | 1.346 |
| ω (eV) | 20.209 | 19.505 | 19.139 |
| χ | 5.246 | 5.232 | 5.333 |
