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| comp. | HOMO (a.u) | LUMO (a.u) | energy gap a.u (eV) | total energy (a.u) | dipole moment (D) |
|---|---|---|---|---|---|
| 10a | –0.19443 | –0.07669 | 3.2038 | –7998.026 | 15.3077 |
| 10b | –0.19419 | –0.07656 | 3.2009 | –8467.242 | 15.3169 |
| 10c | –0.19424 | –0.07652 | 3.2032 | –8936.458 | 15.4433 |
| 10d | –0.19235 | –0.07562 | 3.1763 | –9874.878 | 12.4985 |
1 a.u = 27.2116 eV = 627.509 kcal mol.
