Prediction of properties other than equilibrium geometries from Hartree-Fock-Roothaan calculations

Prediction of properties other than equilibrium geometries from Hartree-Fock-Roothaan calculations 

For reactions that are not isodesmic, we can obtain improved reaction energies by calculating total energies of reactant and products at a partly correlated level using geometries optimized at the HF level. For example, we might optimize geometries of reactants and products at the HF 3-21G 

Calculated values Hartree-Fock-Roothaan (using Koopmans Approximation) Basis Set STO-3G 14.7 15.6 

Source Data from Szabo and Ostlund. 1989 Ermler and McLean, 1980. 

---