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Free-energy barriers for cycloadditions of 1 in water and SpnF enzyme
| Medium | Ambimodal TS-A, kcal/mol | DA TS-B, kcal/mol | Experiment, kcal/mol* | Experiment, min−1 |
| Water | 27.8 ± 1.9† | 22.9 ± 2.1† | 22.0 | 0.288 ± 0.0004 |
| Enzyme | 18.8 ± 1.0† | 23.4 ± 1.1† | 18.3 | 14 ± 1.6 |
Barrier obtained from experimental rate via the Eyring equation.
SE after averaging over 100 snapshots.
