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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 | –1006.940054 | –1007.029897 | –112.673 | 26.509 | 5.802 × 10–12 |
| transition state | –1006.915395 | –1007.0198 | |||
| product | –1006.982969 | –1007.073479 |
Note that 1 Hartree = 627.51 kcal/mol = 2625.5 kJ/mol.
