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Calculation of Reaction Free Energies in Solution: A Comparison of Current Approaches
Maria Besora1, Pietro Vidossich2,3, Agustí Lledós2
1Institute of Chemical Research of Catalonia (ICIQ), The Barcelona Institute of Science and Technology , Avinguda Països Catalans 16, 43007 Tarragona, Catalonia, Spain.
Abstract:
The result of the application of different approaches based on the ideal gas/rigid rotor/harmonic oscillator (IGRRHO) model, commonly used in popular software packages, for the calculation of free energies in solution is compared with that of ab initio molecular dynamics for a process involving ligand exchange in palladium complexes. The IGRRHO-based approaches considered differ in most cases in the extent to which the rotational and translational contributions are included in the correction. Our study supports the use the free energy values directly obtained from dispersion-corrected DFT functionals without any correction or with minor corrections at most.
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