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Article ID: 1615 - Last Modified:

How do I calculate the reaction energy and activation barrier for my reaction?

Run a transition state search (see Article 416), and optimize the geometries of the reactants and the products. Then calculate the energies and vibrational frequencies in single-point calculations for the reactants, products, and transition state. We recommend using the 6-31++G** basis set, or for higher accuracy, the cc-pvtz(-f)+ or the 6-311G-3df-3pd basis set. These calculations will give you the required thermodynamic quantities. The reaction energy is the difference between the product and reactant energies, and the activation barrier is the difference between the transition state energy and the energy of the reactants. You can similarly calculate the free energy or the enthalpy.

Keywords: Jaguar, QSite

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