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Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes

✍ Scribed by Sousa, Sérgio F.; Pinto, Gaspar R. P.; Ribeiro, António J. M.; Coimbra, João T. S.; Fernandes, Pedro A.; Ramos, Maria João


Book ID
120656916
Publisher
John Wiley and Sons
Year
2013
Tongue
English
Weight
463 KB
Volume
34
Category
Article
ISSN
0192-8651

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Comparative analysis of the performance
✍ Sérgio F. Sousa; Emanuela S. Carvalho; Diana M. Ferreira; Isabel S. Tavares; Ped 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 181 KB

## Abstract A set of 44 Zinc‐ligand bond‐lengths and of 60 ligand‐metal‐ligand bond angles from 10 diverse transition‐metal complexes, representative of the coordination spheres of typical biological Zn systems, were used to evaluate the performance of a total of 18 commonly available density funct