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| compound | EHOMO (eV) | ELUMO (eV) | ΔE (eV) | η (eV) | χ (eV) | ΔN | dipole moment (debye) |
|---|---|---|---|---|---|---|---|
| DS1 | –4.918 | –2.918 | 1.999 | 1.000 | 3.918 | 0.451 | 0.000 |
| DS2 | –4.944 | –2.875 | 2.069 | 1.034 | 3.910 | 0.440 | 0.272 |
| DS3 | –4.796 | –2.804 | 1.992 | 0.996 | 3.800 | 0.512 | 0.002 |
| DS4 | –5.004 | –2.981 | 2.023 | 1.012 | 3.992 | 0.409 | 0.001 |
