Efficacy of Density Functionals and Relativistic Effective Core Potentials for Lanthanide-Containing Species: The Ln54 Molecule Set
Author:
Affiliation:
1. Department of Chemistry, Michigan State University, East Lansing, Michigan 48824-1322, United States
Funder
Division of Chemistry
Division of Materials Research
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b01223
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1. Performance of Density Functional Theory for 3d Transition Metal-Containing Complexes: Utilization of the Correlation Consistent Basis Sets
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3. Performance of Density Functional Theory for Second Row (4d) Transition Metal Thermochemistry
4. Organolanthanide mediated catalytic cycles: a computational perspective
5. Density functional dependence of molecular geometries in lanthanide(III) complexes relevant to bioanalytical and biomedical applications
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