Table 17.
The atomic energies of methanol in various conformations. One dihedral angle is fixed and the other geometric parameters were optimised. The atom labels refer to the eclipsed conformation. Grid is (15,15). Method: 2PDM-M/CCSD(T)/uncontracted 6–31 + G(d, p). Unit: kJ/mol
| Atom/conformation | eclipsed | 20.0 | 40.0 | minimum | average | SD |
|---|---|---|---|---|---|---|
| C1 | 93.0 | 93.0 | 93.0 | 92.9 | 93.0 | 0.1 |
| O2 | 152.3 | 152.4 | 152.6 | 152.7 | 152.5 | 0.2 |
| H3 (-O, eclipse H4) | 22.8 | 22.8 | 22.9 | 22.9 | 22.8 | 0.1 |
| H4 (-C, eclipse H3) | 30.0 | 30.1 | 30.2 | 30.3 | 30.2 | 0.1 |
| H5 (-C) | 30.0 | 30.2 | 30.3 | 30.3 | 30.2 | 0.1 |
| H6 (-C) | 30.0 | 29.8 | 29.6 | 29.5 | 29.7 | 0.2 |