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| Molecular Energy (a.u.) (eV) | Compound I |
|---|---|
| Total Energy, TE (eV) | −37591.8507 |
| E HOMO (eV) | −5.8458 |
| E LUMO (eV) | −1.8269 |
| Gap, ΔE (eV) | 4.0189 |
| Dipole moment, μ (Debye) | 2.5702 |
| Ionization potential, I (eV) | 5.8458 |
| Electron affinity, A | 1.8269 |
| Electronegativity, χ | 3.8363 |
| Hardness, η | 2.0095 |
| Electrophilicity index, ω | 3.6621 |
| Softness, σ | 0.4976 |
| Fraction of electron transferred, ΔN | 0.7872 |
