where U gas denotes the Born-Oppenheimer equilibrium potential energy, E 0,gas denotes the vibrational zero point energy, H denotes the enthalpic contribution, T S gas denotes the entropic contribution to the Gibbs free energy with T = 298.15 K in gas phase and F solv denotes the solvation free energy from the solvation model. Ab initio calculations of reduction potentials using the thermodynamic cycle have been covered in more details elsewhere. Since experimental reduction potentials are measured relative to a reference electrode potential, theoretical calculations are typically carried out for a half-cell reaction with the substraction of a reference electrode.