Spin state relaxation of iron complexes: The case for OPBE and S12g

Spin state relaxation of iron complexes: The case for OPBE and S12g

The structures of nine iron complexes that show a diversity of experimentally observed spin ground states are optimized and analyzed with Density Functional Theory (DFT). An extensive validation study of the new S12g functional is performed, with the discussion concerning the influence of t...

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Bibliographic Details
Main Authors:	Gruden Maja, Stepanović Stepan, Swart Marcel
Format:	Article
Language:	English
Published:	Serbian Chemical Society 2015-01-01
Series:	Journal of the Serbian Chemical Society
Subjects:	Density Functional Theory Fe(II) and Fe(III) coordination compounds validation study spin states
Online Access:	http://www.doiserbia.nb.rs/img/doi/0352-5139/2015/0352-51391500068G.pdf

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