Kohn–Sham calculations of NMR shifts for paramagnetic 3d metal complexes: protocols, delocalization error, and the curious amide proton shifts of a high-spin iron(ii) macrocycle complex
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Title
Kohn–Sham calculations of NMR shifts for paramagnetic 3d metal complexes: protocols, delocalization error, and the curious amide proton shifts of a high-spin iron(ii) macrocycle complex
Authors
Keywords
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Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 18, Issue 31, Pages 21051-21068
Publisher
Royal Society of Chemistry (RSC)
Online
2016-02-24
DOI
10.1039/c5cp07667f
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