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Diazasilene (SiNN): a comparison of coupled cluster methods with experiment and local density functional methods

✍ Scribed by Ignatyev, Igor S.; Schaefer, Henry F.


Book ID
121436273
Publisher
American Chemical Society
Year
1992
Tongue
English
Weight
407 KB
Volume
96
Category
Article
ISSN
0022-3654

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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