| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5389997 | Chemical Physics Letters | 2006 | 7 Pages |
Abstract
The BP86 and PW91 density functionals excellently recover both the ab initio (gas phase) and X-ray experimental (crystal) hydrogen-bond distances and strengths (illustration shows crystal model systems). They are recommended as efficient alternatives to ab initio theory. B3LYP consistently underestimates hydrogen-bond strengths and overestimates hydrogen-bond distances.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Tushar van der Wijst, Célia Fonseca Guerra, Marcel Swart, F. Matthias Bickelhaupt,