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Pàgina inicial > Articles > Articles publicats > Calculation of Reaction Free Energies in Solution : |
Data: | 2018 |
Resum: | 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. |
Ajuts: | Ministerio de Economía y Competitividad CTQ2014-54071-P Agencia Estatal de Investigación CTQ2017-87889-P Agencia Estatal de Investigación CTQ2017-87792-R Ministerio de Economía y Competitividad SEV-2013-0319 |
Nota: | Altres ajuts: CERCA Programme/Generalitat de Catalunya |
Drets: | Tots els drets reservats. |
Llengua: | Anglès |
Document: | Article ; recerca ; Versió sotmesa a revisió |
Publicat a: | Journal of Physical Chemistry A, Vol. 122, Issue 5 (February 2018) , p. 1392-1399, ISSN 1520-5215 |
Preprint 23 p, 339.4 KB |