| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5393772 | Computational and Theoretical Chemistry | 2014 | 40 Pages |
Abstract
- Assessment of various density functionals for describing (Me3SnCN)2 was carried out.
- LC-BLYP, ÏB97X and M11 performed best when combined with def2-TZVP.
- Diffuse functions in def2-TZVPD had a small effect on the performance of functionals.
- Addition of dispersion corrections improved the performance of functionals.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Piotr Matczak, Marlena Åukomska,