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The calculated HOMO, LUMO energies and their corresponding quantum chemical parameters.
| Parameter | Symbol | Value | Unit |
|---|---|---|---|
| HOMO Energy | EHOMO | −5.78 | (eV) |
| LUMO Energy | ELUMO | −0.80 | (eV) |
| Energy gap | ΔE | 4.98 | (eV) |
| Ionization potential | I | 5.78 | (eV) |
| Electron affinity | A | 0.80 | (eV) |
| Chemical hardness | η | 2.49 | (eV) |
| Chemical softness | σ | 0.40 | (eV)−1 |
| Electronegativity | χ | 3.29 | (eV) |
| Chemical potential | µ | −3.29 | (eV) |
| Electrophilicity | ω | 2.17 | (eV) |
