Computed versus experimental energy barriers in solution: Influence of the type of the density functional approximation
Aurore E. F. Denjean,
Jordan Rio,
Ilaria Ciofini
et al.
Abstract:Mechanistic investigations at the density functional theory level of organic and organometallic reactions in solution are now broadly accessible and routinely implemented to complement experimental investigations. The selection of an appropriate functional among the plethora of developed ones is the first challenge on the way to reliable energy barrier calculations. To provide guidelines for the choice of an initial and reliable computational level, the performances of commonly used non‐empirical (PBE, PBE0, P… Show more
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