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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 20(19), p. 13049-13069, 2017

DOI: 10.1039/c7cp01263b

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Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes

Journal article published in 2017 by Pragya Verma ORCID, Zoltan Varga, Johannes E. M. N. Klein, Christopher J. Cramer, Lawrence Que, Donald G. Truhlar ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

We studied spin states of Fe2+ ion, gaseous FeO, and 14 Fe(ii), Fe(iii) and Fe(iv) complexes using density functional theory.