Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes
Author:
Affiliation:
1. Department of Chemistry
2. University of Minnesota
3. Minneapolis
4. USA
5. Chemical Theory Center and Minnesota Supercomputing Institute
6. Center for Metals in Biocatalysis
Abstract
We studied spin states of Fe2+ ion, gaseous FeO, and 14 Fe(ii), Fe(iii) and Fe(iv) complexes using density functional theory.
Funder
National Science Foundation
Basic Energy Sciences
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP01263B
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