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| Molecular Energy (a.u.) (eV) | Compound (I) |
|---|---|
| Total Energy TE (eV) | −62249, 6662 |
| E HOMO (eV) | −8.2479 |
| E LUMO (eV) | −2.9115 |
| Gap ΔE (eV) | 5.3364 |
| Dipole moment, μ (Debye) | 3.4723 |
| Ionization potential, I (eV) | 8.2479 |
| Electron affinity, A | 2.9115 |
| Electro negativity, χ | 5.3364 |
| Hardness, η | 2.6682 |
| Electrophilicity index, ω | 5.8340 |
| Softness, σ | 0.3748 |
| Fraction of electron transferred, ΔN | 0.2662 |
