|
|||||
|
|
Density functional approximations for consistent spin and oxidation states of oxoiron complexes |
|
| Authors: | Filip Vlahovic Maja Gruden Stepan Stepanovic Marcel Swart |
| Affiliation: | 1. Innovation center of the Faculty of Chemistry, University of Belgrade, Belgrade, Serbia;2. Faculty of Chemistry, University of Belgrade, Belgrade, Serbia;3. Department of Chemistry, IChTM, University of Belgrade, Belgrade, Serbia;4. Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, Girona, Spain |
| Abstract: | |
| Keywords: | density functional approximations Fe(II)/Fe(III)/Fe(IV) oxoiron complexes high-valent metal complexes inorganic chemistry spin state energy |