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| categories | enthalpy H (Hartree) | Gibbs free energy G (Hartree) | enthalpy change ΔH (kJ/mol) | activation energy ΔE (kJ/mol) | reaction rate k (cm3/mol/s) |
|---|---|---|---|---|---|
| reactant | –1082.095464 | –1082.189928 | –38.028 | 24.029 | 1.587 × 10–11 |
| transition state | –1082.090862 | –1082.180776 | |||
| product | –1082.109948 | –1082.203329 |
Note that 1 Hartree = 627.51 kcal/mol = 2625.5 kJ/mol.
