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The data from Table 8 for the acid group of the acetate ion. The Methyl group has a hydrogen in the CO2 plane, for conf. A, and at right angles to CO2 for conf. B. Method: 2PDM-M/CCSD(T)/uncontracted 6–31 + G(d, p). Grid is (15,15). Unit: kJ/mol
| atoms | C | O1 | O2 | sum |
|---|---|---|---|---|
| CH3CO2− (conf. A) | 4.4 | 2.5 | 1.3 | 8.3 |
| CH3CO2− (conf. B) | 5.2 | 1.9 | 1.9 | 9.0 |
