The Accuracy of Geometries for Iron Porphyrin Complexes from Density Functional Theory
Author:
Affiliation:
1. Department of Medicinal Chemistry, Copenhagen University, Universitetsparken 2, DK-2100 Copenhagen, Denmark
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp9035716
Reference42 articles.
1. Molecular structures and electron distributions of higher-valent iron and manganese porphyrins: Density functional theory calculations and some preliminary open-shell coupled-cluster results
2. Spin-Forbidden Ligand Binding to the Ferrous−Heme Group: Ab Initio and DFT Studies
3. Multiplet splittings and other properties from density functional theory: an assessment in iron–porphyrin systems
4. Geometries of Transition-Metal Complexes from Density-Functional Theory
5. Development and assessment of new exchange-correlation functionals
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