Can DFT Accurately Predict Spin Densities? Analysis of Discrepancies in Iron Nitrosyl Complexes
Author:
Affiliation:
1. ETH Zurich, Laboratorium für Physikalische Chemie, Wolfgang-Pauli-Strasse 10, 8093 Zurich, Switzerland
2. Karlsruhe Institute of Technology (KIT), Center for Functional Nanostructures, Wolfgang-Gaede-Strasse 1a, 76131 Karlsruhe, Germany
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct1006218
Reference79 articles.
1. The Nature of the Bonding in Transition-Metal Compounds
2. Theoretical Methods of Potential Use for Studies of Inorganic Reaction Mechanisms
3. Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling
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