| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5390715 | Chemical Physics Letters | 2008 | 5 Pages |
Abstract
This Letter presents an assessment of different density functionals and basis sets in describing the binding of Sr2+ to bases which contain first and second row atoms as active sites. Using CCSD(T) calculations as a reference the best performance is observed for G96LYP and O3LYP functionals associates with a 6-311+G(3df,2p)-like basis set.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Ane Eizaguirre, Manuel Yáñez, Jeanine Tortajada, Jean-Yves Salpin,