Importance of the Electron Correlation and Dispersion Corrections in Calculations Involving Enamines, Hemiaminals, and Aminals. Comparison of B3LYP, M06-2X, …

A Castro-Alvarez, H Carneros, D Sanchez…

Index: Aube, Philippe; Christot, Isabelle; Combret, Jean-Claude; Klein, Jean-Louis Bulletin de la Societe Chimique de France, 1988 , # 6 p. 1009 - 1014

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Citation Number: 2

Abstract

... While B3LYP, M06-2X, and MP2 calculations predict the ΔG° values for exchange equilibria between enamines and ketones with similar acceptable accuracy, the M06-2X/6-311+G(d,p) and MP2/6-311+G(d,p) methods are required for enamine formation reactions (for example ...