Comparison of density functionals for differences between the high- ( 5T 2g) and low- ( 1A 1g) spin states of iron(II) compounds. IV. Results for the ferrous complexes [Fe (L) ('NHS 4')]

Journal of Chemical Physics

Volumn 122, Issue 23, 2005, Pages

  Ganzenmüller, Georg ^a   Berkaïne, Nabil ^a   Fouqueau, Antony ^a   Casida, Mark E ^a   Reiher, Markus ^b  

^a Centre National de la Recherche Scientifique   (France)

^b UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON PAIRING ENERGY; FERROUS COMPLEXES; GENERALIZED GRADIENT APPROXIMATIONS (GGA); SPIN-CROSSOVER TRANSITIONS;

APPROXIMATION THEORY; ELECTRON ENERGY LEVELS; PROBABILITY DENSITY FUNCTION; RELIABILITY; THERMAL EFFECTS;

IRON COMPOUNDS;

EID: 23344449621     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1927081     Document Type: Article

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