How do you calculate redox potential by gaussian?

Answer 1

To calculate redox potential using Gaussian, you typically perform a quantum chemical calculation on the reactants and products of the redox reaction. First, you optimize the geometries of the relevant species, then compute their electronic energies using methods like DFT (Density Functional Theory). The redox potential (E) can be estimated using the Nernst equation, which relates the Gibbs free energy change (ΔG) to the potential, where ΔG is derived from the energy differences obtained from Gaussian calculations. Finally, you convert ΔG to potential using the relation E = -ΔG/nF, where n is the number of electrons transferred and F is Faraday's constant.