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Calculated quantum chemical parameters of HDZPA using DFT/B3LYP 6–31 G (d,p) method.
| Quantum chemical parameters | HDZPA |
|---|---|
| ETot (eV) | – 43437.641 |
| EHOMO (eV) | – 7.9536200 |
| ELUMO (eV) | – 0.1333359 |
| ΔEGAP (eV) | 7.8202841 |
| μ (Debye) | 4.87960000 |
| η (eV) | 3.91014205 |
| Σ | 0.25574518 |
| χ (eV) | 4.04347795 |
| ω | 2.09068030 |
