| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5381560 | Chemical Physics Letters | 2013 | 7 Pages |
Abstract
- MP2/CBS enthalpy for water interacting with CuBTC agrees with experimental result.
- B2PLYP-D yields the best energetic data for the water-CuBTC system.
- M05-2X yields the best geometric data for the water-CuBTC system.
- M06-L and LC-BLYP provide very good calculated data at low computational cost.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Jordi Toda, Michael Fischer, Miguel Jorge, José R.B. Gomes,