Table 7.
Torsion angles ζ and α (°), and relative energies ΔE (kcal/mol) of minima (gg, tg and tt) and transition states (gg-tg, tg-tt, tg-gt and tt-tt) of dimethyl phosphate anion (DMP).
| Methods | gg | tg | tt | gg-tg | tg-tt | tg-gt | tt-tt | ||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ζ | α | ΔE | ζ | α | ΔE | ζ | α | ΔE | ζ | α | ΔE | ζ | α | ΔE | ζ | α | ΔE | ζ | α | ΔE | |
| MP2 | 69.9 | 69.9 | 0.0 | -162.3 | 69.3 | 1.7 | 151.5 | 151.5 | 3.7 | 130.6 | 69.9 | 2.6 | 157.5 | 126.6 | 3.8 | -87.3 | 87.3 | 2.8 | 180.0 | 180.0 | 3.7 |
| M062X | 70.1 | 70.1 | 0.0 | -166.4 | 70.1 | 1.5 | 154.7 | 154.7 | 3.5 | 133.1 | 70.7 | 2.5 | 159.1 | 132.3 | 3.6 | -85.5 | 86.0 | 2.6 | 180.0 | 180.0 | 3.4 |
| B3LYP | 73.6 | 73.6 | 0.0 | -167.2 | 71.6 | 1.1 | 148.1 | 148.1 | 2.8 | 132.3 | 73.3 | 1.9 | 154.7 | 130.7 | 2.8 | -88.1 | 88.1 | 2.2 | 180.0 | 180.0 | 2.9 |
| DFTB3-OP | 78.2 | 78.2 | 0.0 | -179.6 | 79.0 | 0.3 | 154.0 | 154.0 | 0.7 | 126.9 | 79.9 | 0.4 | 157.0 | 121.7 | 0.6 | - | - | - | 180.0 | 180.0 | 0.5 |
| DFTB3 | 79.0 | 79.0 | 0.0 | 179.6 | 80.0 | 0.3 | 160.3 | 160.3 | 0.4 | 126.6 | 81.2 | 0.4 | 157.9 | 121.9 | 0.5 | - | - | - | 180.0 | 180.0 | 0.4 |
| DFTB2 | 77.3 | 77.3 | 0.0 | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | 180.0 | 180.0 | 1.0 |
| PM7 | 66.7 | 66.7 | 0.0 | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - |
| PM6 | 75.9 | 75.9 | 0.0 | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - |
| AM1/d | 78.6 | 78.6 | 0.0 | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - |
| AM1 | 78.6 | 78.6 | 0.0 | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - |