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| Molecular Energy (a.u.) (eV) | Compound (I) |
|---|---|
| Total Energy TE (eV) | −26013 |
| E HOMO (eV) | −3.1985 |
| E LUMO (eV) | −0.5823 |
| Gap, ΔE (eV) | 2.6162 |
| Dipole moment, μ (Debye) | 7.0880 |
| Ionization potential, I (eV) | 3.1985 |
| Electron affinity, A | 0.5823 |
| Electronegativity, χ | 1.8904 |
| Hardness, η | 1.3081 |
| Electrophilicity index, ω | 1.3660 |
| Softness, σ | 0.7645 |
| Fraction of electrons transferred, ΔN | 1.9530 |
