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Hierarchy of Commonly Used DFT Methods for Predicting the Thermochemistry of Rh-Mediated Chemical Transformations
[Image: see text] The accuracy and reliability of 17 commonly used density functionals in conjunction with Poisson–Boltzmann finite solvation model were gauged for predicting the free energy of Rh(I)- and Rh(III)-mediated chemical transformations such as ligand exchange, hydride elimination, dihydro...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6761679/ https://www.ncbi.nlm.nih.gov/pubmed/31572844 http://dx.doi.org/10.1021/acsomega.9b01563 |