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Table 3.
Electronic Parameters of selected crystal (6)
| Compound | EHOMO (eV) | ELUMO (eV) | ∆Egap (eV) | Hardness (η) | Softness (S) |
|---|---|---|---|---|---|
| 6 | − 0.12197 | 0.02102 | 0.1430 | 0.071 | 6.99 |