Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes
Author:
Affiliation:
1. Laboratorium für Physikalische Chemie, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland
Funder
Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung
Austrian Science Fund
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00061
Reference158 articles.
1. Comparative Study of Nonhybrid Density Functional Approximations for the Prediction of 3d Transition Metal Thermochemistry
2. Efficacy of Density Functionals and Relativistic Effective Core Potentials for Lanthanide-Containing Species: The Ln54 Molecule Set
3. Ironing out the photochemical and spin-crossover behavior of Fe(II) coordination compounds with computational chemistry
4. Unifying Exchange Sensitivity in Transition-Metal Spin-State Ordering and Catalysis through Bond Valence Metrics
5. Gauging the Performance of Density Functionals for Lanthanide-Containing Molecules
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