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Energies, band gap, dipole moment (Debye), and electronegativity.
| Compounds | Energy (eV) | ELUMO (eV) | EHOMO (eV) | Eg (eV) | Gap (Ev) | D (Debye) | χ |
|---|---|---|---|---|---|---|---|
| 7a | -33728.55 | -0.01926 | -0.20271 | 0.18345 | 4.992 | 2.75 | 3.02 |
| 7b | -36937.873 | -0.01656 | -0.19743 | 0.18087 | 4.922 | 2.97 | 2.91 |
| 7c | -38006.657 | -0.02117 | -0.19908 | 0.17791 | 4.841 | 3.86 | 3.00 |
| 7d | -39076.357 | -0.02077 | -0.20295 | 0.18218 | 4.957 | 3.53 | 3.04 |
