| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394833 | Computational and Theoretical Chemistry | 2012 | 6 Pages |
Abstract
⺠Various ECP basis sets are evaluated for Pd, Sn, and Pb. ⺠The assessment is based on the calculated properties of diatomic molecules. ⺠LANL2TZ(f) for Pd and LANL08d for Sn and Pb are recommended. ⺠These can be used to study the semihydrogenation of alkynes on Pd-Sn and Pd-Pb.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Piotr Matczak,