Relativistic Zeroth-Order Regular Approximation Combined with Nonhybrid and Hybrid Density Functional Theory: Performance for NMR Indirect Nuclear Spin−Spin Coupling in Heavy Metal Compounds
Author:
Affiliation:
1. Departament de Química, Universitat Autonoma de Barcelona, 08193 Cerdanyola del Vallés, Spain
2. Department of Chemistry, State University of New York at Buffalo, Buffalo, New York 14260-3000
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct900535d
Reference79 articles.
1. Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants
2. Calculations of Nuclear Spin-Spin Couplings
3. Density functional theory applied to calculating optical and spectroscopic properties of metal complexes: NMR and optical activity
4. Double perturbation theory: a powerful tool in computational coordination chemistry
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