TABLE 5.
Computed gas-phase free energies of activation, ΔG‡, (kcal/mol) for the MMA, ADMA, and SDMA methyl-transfer reactions
| MMA | ADMA | SDMA | |
|---|---|---|---|
| CBS-QB3 | 9.5 | 10.2 | 13.4 |
| M06-2Xa | 13.3 | 10.9 | 17.0 |
| B3LYPa | 11.6 | 13.5 | 17.2 |
a 6-311++G(2d,p) basis set.
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