The Role of Exact Exchange in the Description of Cu2+−(H2O)n (n = 1−6) Complexes by Means of DFT Methods
Author:
Affiliation:
1. Departament de Química, Universitat Autònoma de Barcelona, Bellaterra 08193, Spain, and Department of Chemistry and Centre for Scientific Computing, University of Warwick, Coventry CV4 7AL, United Kingdom
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp105376s
Reference59 articles.
1. Metal Ions in Biological Systems
2. Ground and Low-Lying States of Cu2+−H2O. A Difficult Case for Density Functional Methods
3. Ground State of the (H2O)2+ Radical Cation: DFT versus Post-Hartree−Fock Methods
4. 17O nuclear magnetic resonance in aqueous solutions of Cu2+: The combined effect of Jahn–Teller inversion and solvent exchange on relaxation rates
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