Table 5.
The A-A’ atomic energies (kJ/mol) of the atoms in the OH group in various hydroxyl-containing compounds calculated with the (15,15) grid. The average values are given in the last row, with the SD in brackets. Method: 2PDM-M/CCSD(T)/uncontracted 6–31 + G(d, p). The sum in the utmost right column is a sum of the absolute differences with respect to the reference molecule methanol
| Molecule | O | H | sum | O | H | sum |
|---|---|---|---|---|---|---|
| H2O | 128.3 | 19.8 | 148.1 | −24.4 | −3.1 | 27.5 |
| CH3OH (reference molecule) | 152.7 | 22.9 | 175.6 | 0.0 | 0.0 | 0.0 |
| C2H5OH | 156.0 | 23.9 | 179.8 | 3.3 | 0.9 | 4.2 |
| n-C3H7OH | 157.5 | 24.2 | 181.6 | 4.8 | 1.3 | 6.0 |
| iso-C3H7OH | 159.6 | 24.2 | 183.8 | 6.9 | 1.3 | 8.2 |
| NH2CH2CH2OH | 158.3 | 24.1 | 182.4 | 5.6 | 1.2 | 6.8 |
| HCO2H | 177.6 | 22.5 | 200.1 | 24.9 | −0.4 | 25.3 |
| CH3CO2H | 178.4 | 23.3 | 201.7 | 25.7 | 0.4 | 26.1 |
| (HC = O)CH2OH | 162.8 | 22.1 | 184.9 | 10.1 | −0.8 | 10.9 |
| CH3OH…O(H)CH3 | 157.5 | 19.7 | 177.2 | 4.8 | −3.2 | 8.1 |
| CH3OH…O(H)CH3 | 154.1 | 23.2 | 177.3 | 1.4 | 0.3 | 1.7 |
| Average (SD) include H2O | 158.4 (12.6) | 22.7 (1.5) | 181.1 (13.4) |
5.7 (12.6) |
−0.2 (1.5) |
11.3 (9.6) |