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Relative strain energy calculated for (E) isomer to (Z) isomer of azobenzene derivatives 1-4 by QM methods
| Compound | Erel, (kcal / mol)a) | ||||
|---|---|---|---|---|---|
| AM1 | PM3 | MNDO | RHF / 6-31+G (d,p) | B3LYP / 6-31+G (d,p) | |
| 1 | 4.9695 | -0.2508 | -18.5492 | -14.6837 | -21.6789 |
| 2 | 6.0211 | -1.7300 | -1.9715 | -16.8173 | -22.3017 |
| 3 | 5.9791 | -0.4281 | -3.0078 | -12.4247 | -12.9393 |
| 4 | 6.8006 | -1.4700 | -3.1976 | -14.3699 | -12.5628 |
a) Erel = EE - EZ = HE - HZ.
