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Relative free energy preference of TS-5 over TS-6 in kcal/mol at various levels (at −20°C).
| Method | Relative activation free energy difference (kcal/mol) | |
|---|---|---|
| TS-5 | TS-6 | |
| B3LYP/ 6-31G* | 0.0 | 1.1 |
| MP2// B3LYP/6-31G* | 0.0 | 0.4 |
| SCS-MP2// B3LYP/6-31G* | 0.0 | 0.2 |
