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A comparison of the solvation contribution (ΔΔGsolv) to the total activation barrier (ΔG≠calc) as obtained from the COSMO, PCM and LD solvation models.
| X | pKa | ΔΔGsolv,COSMO | ΔΔGsolv,PCM | ΔΔGsolv,LD |
|---|---|---|---|---|
| O | 8.9 | 30.1 | 29.8 | 30.9 |
| CHF | 9.0 | 30.0 | 29.7 | 39.2 |
| CHCl | 9.5 | 14.0 | 13.9 | 17.6 |
| CHBr | 9.9 | 7.0 | 19.7 | 11.1 |
| CH2 | 10.5 | 11.6 | 11.4 | 15.5 |
| CF2 | 7.8 | 16.0 | 15.5 | 13.9 |
| CFCl | 8.4 | 21.0 | 20.8 | 28.8 |
| CCl2 | 8.9 | 23.7 | 23.4 | 24.2 |
| CBr2 | 9.3 | 21.6 | 21.4 | 17.1 |
