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Density-Functional and Coupled-Cluster Singles-and-Doubles Calculations of the Nuclear Shielding and Indirect Nuclear Spin−Spin Coupling Constants of o -Benzyne

✍ Scribed by Helgaker, Trygve; Jaszuński, Michał


Book ID
121180987
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
60 KB
Volume
3
Category
Article
ISSN
1549-9618

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Density functional theory, in particular, with the Becke-3-parameter-Lee-Yang-Parr (B3LYP) hybrid functional, has been shown to be a promising method for the calculation of indirect nuclear spin-spin coupling constants. However, no systematic investigation has so far been undertaken to evaluate the