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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 | –700.753567 | –700.833378 | –133.604 | 33.147 | 3.987 × 10–13 |
| transition state | –700.7496 | –700.820753 | |||
| product | –700.804454 | –700.886805 |
Note that 1 Hartree = 627.51 kcal/mol = 2625.5 kJ/mol.
