Calculation of Reaction Free Energies in Solution: A Comparison of Current Approaches

Maria Besora, Pietro Vidossich, Agustí Lledós, Gregori Ujaque, Feliu Maseras

Research output: Contribution to journalArticleResearchpeer-review

46 Citations (Scopus)

Abstract

© 2018 American Chemical Society. 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.
Original languageEnglish
Pages (from-to)1392-1399
JournalJournal of Physical Chemistry A
Volume122
Issue number5
DOIs
Publication statusPublished - 8 Feb 2018

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