| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5391964 | Chemical Physics Letters | 2006 | 4 Pages |
Abstract
NMR indirect spin-spin coupling constants are determined using density-functional theory, with the PBE, B3LYP, B97-2 and B97-3 exchange-correlation functionals. For couplings between H, C, N, O, and F nuclei, the most consistent quality results are obtained with the semi-empirical B97-2 and B97-3 approximations.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Thomas W. Keal, Trygve Helgaker, PaweÅ SaÅek, David J. Tozer,