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Forward proton transfer (PTF), back proton transfer (PTB) and nucleophilic substitution (SN2) Gibbs free energies for PaOxyR. ΔGsolv is in kcal mol−1.
| Cys |
Sec |
|
|---|---|---|
| ΔGsolv | ΔGsolv | |
| 1 | 0.00 | 0.00 |
| TS (1, 2CS) | 30.95 | 25.55 |
| 2CS | 24.81 | Direct to products |
| TS (2CS, 3) | 25.44 | |
| 3 | −46.36 | −54.60 |
| ΔG‡ (PTF) | 30.95 | 25.55 |
| ΔG‡ (PTB) | 6.14 | – |
| ΔG‡ (SN2) | 0.63 | 0.00 |
