What is it about?
Most theoretical studies are now done with the so-called "Density Functional Therory". Choosing the functional is not always easy, and we show here that the widely used B3LYP functional can give a wrong mechanism even for simple organic reactions.
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This page is a summary of: A qualitative failure of B3LYP for textbook organic reactions, Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry,
DOI: 10.1039/c2cp40438a.
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