Assessment of different basis sets and DFT functionals for the calculation of structural parameters, vibrational modes and ligand binding energies of Zr 4 O 2 (carboxylate) 12 clusters

Published 2016 View Full Article

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Title
Assessment of different basis sets and DFT functionals for the calculation of structural parameters, vibrational modes and ligand binding energies of Zr 4 O 2 (carboxylate) 12 clusters
Authors
Keywords
Clusters, Carboxylate ligands, Zirconium
Journal
Computational and Theoretical Chemistry
Volume 1084, Issue -, Pages 162-168
Publisher
Elsevier BV
Online
2016-03-24
DOI
10.1016/j.comptc.2016.03.030

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