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| quantum chemical parameters | values | quantum chemical parameters | values |
|---|---|---|---|
| EHOMO (eV) | –5.6227 | η (eV) | 1.6115 |
| EHOMO–1 (eV) | –6.7491 | σ (eV–1) | 0.6205 |
| EHOMO–2 (eV) | –7.0731 | χ (eV) | 4.0112 |
| ELUMO (eV) | –2.3997 | ω (eV) | 4.9921 |
| ELUMO+1 (eV) | –1.8806 | μ (debye) | 5.306 |
| ELUMO+2 (eV) | –0.7115 | ||
| ΔEgap (eV) | 3.2230 |
