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Assessment of Density Functional Theory in Predicting Structures and Free Energies of Reaction of Atmospheric Prenucleation Clusters

โœ Scribed by Elm, Jonas; Bilde, Merete; Mikkelsen, Kurt V.


Book ID
125526041
Publisher
American Chemical Society
Year
2012
Tongue
English
Weight
678 KB
Volume
8
Category
Article
ISSN
1549-9618

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## Abstract We have carried out a detailed evaluation of the performance of all classes of density functional theory (DFT) for describing the potential energy surface (PES) of a wide range of nucleophilic substitution (S~N~2) reactions involving, amongst others, nucleophilic attack at carbon, nitro