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Gibbs free reaction energy (ΔG) and activation (ΔG ‡) in kcal/mol at 298.15 K for the considered mechanisms in a water environment.
| Mechanism | H4A | H3A− | ||
|---|---|---|---|---|
| ΔG | ΔG ‡ | ΔG | ΔG ‡ | |
| HAT (C5OH) | −0.5 | 22.7 | −5.7 | 20.0 |
| HAT (C6OH) | −7.3 | 16.4 | −13.2 | 12.2 |
| HAT (C7OH) | 1.9 | 22.7 | ||
| HAT (C4′OH) | 2.7 | 23.3 | 2.4 | 22.7 |
| RAF (C4) | 8.6 | 25.0 | ||
