Assessment of different basis sets and DFT functionals for the calculation of structural parameters, vibrational modes and ligand binding energies of Zr4O2(carboxylate)12 clusters
| Autor: | Kreutzer, Johannes, Blaha, Peter, Schubert, Ulrich |
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| Zdroj: | In Computational and Theoretical Chemistry 15 May 2016 1084:162-168 |
| Databáze: | ScienceDirect |
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