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A Benchmark of Density Functional Approximations For Thermochemistry and Kinetics of Hydride Reductions of Cyclohexanones

The performance of density functionals and wavefunction methods for describing the thermodynamics and kinetics of hydride reductions of 2‐substituted cyclohexanones has been evaluated for the first time. A variety of exchange correlation functionals ranging from generalized gradient approximations t...

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Detalles Bibliográficos
Autores principales:	Deraet, Xavier, Woller, Tatiana, Van Lommel, Ruben, De Proft, Frank, Verniest, Guido, Alonso, Mercedes
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	John Wiley and Sons Inc. 2019
Materias:	Full Papers
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6594353/ https://www.ncbi.nlm.nih.gov/pubmed/31293871 http://dx.doi.org/10.1002/open.201900085

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