Quantifying the effects of the self-interaction error in density functional theory: When do the delocalized states appear? II. Iron-oxo complexes and closed-shell substrate molecules

Journal of Chemical Physics

Volumn 129, Issue 15, 2008, Pages

  Johansson, Adam Johannes ^a   Blomberg, Margareta R A ^a   Siegbahn, Per E M ^a  

^a STOCKHOLM UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; CHARGE TRANSFER; CHEMICAL REACTIVITY; DENSITY FUNCTIONAL THEORY; DYES; ELECTRON TRANSITIONS; FLOW INTERACTIONS; FREE RADICAL REACTIONS; HYDROGEN; ION EXCHANGE; IRON COMPOUNDS; METAL COMPLEXES; METALLIC COMPOUNDS; MOLECULAR PHYSICS; MOLECULES; SHELLS (STRUCTURES); TRANSITION METAL COMPOUNDS; TRANSITION METALS;

ACCURATE PREDICTIONS; CATALYTIC TRANSITION METALS; CHARGE TRANSFER COMPLEXES; COUNTERIONS; DELOCALIZED STATES; DENSITY FUNCTIONALS; ELECTRON TRANSFERS; ENERGETIC EFFECTS; HYDROGEN ATOMS; IN-LINE; INTERACTION ERRORS; METAL CATALYSTS; MODELING; OXO COMPLEXES; POINT CHARGES; POLARIZABILITIES; SUBSTRATE COMPLEXES; TRANSITION STATES;

SUBSTRATES;

EID: 54849420337     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2991180     Document Type: Article

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