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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 | –736.672128 | –736.742122 | –159.719 | 19.379 | 1.030 × 10–10 |
| transition state | –736.673119 | –736.734741 | |||
| product | –736.732962 | –736.805792 |
Note that 1 Hartree = 627.51 kcal/mol = 2625.5 kJ/mol.
