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Calculated energy values of the title compound by B3LYP/6- 311++G(d,p) method.
| Parameters | Values |
|---|---|
| EHOMO (eV) | −7.3851 |
| ELUMO (eV) | −1.3705 |
| Ionisation Energy | 7.3851 |
| Electron Affinity | 1.3705 |
| Energy gap (eV) | 6.0146 |
| Electronegativity (χ) | 4.3778 |
| Chemical potential (µ) | −4.3778 |
| Chemical hardness (ƞ) | 3.0073 |
| Chemical softness (s) | 0.1663 |
| Electrophilicity index (ω) | 3.1864 |
