Open Access
Table A.1
Comparison between the activation energies including ZPE for the implicit surface approach (ΔUa,imp) vs a model explicitly including one water molecule (ΔUa,exp).
| Reaction | ΔUa,imp (kJ mol−1) | ΔUa,exp (kJ mol−1) |
|---|---|---|
| AD1.1 | 20.8 | 21.2 |
| AD2.1 | 14.1 | 15.0 |
| AB3.1 | 44.9 | 44.5 |
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