Assessing the performance of density functional theory for the electronic structure of metal-salens: The d6-metals

Journal of Physical Chemistry A

Volumn 113, Issue 32, 2009, Pages 9231-9236

  Takatani, Tait ^a   Sears, John S ^a   Sherrill, C David ^a  

^a School of Chemistry and Biochemistry   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CAS-SCF; DENSITY FUNCTIONAL THEORY METHODS; DENSITY FUNCTIONALS; DFT METHOD; OPTIMIZED GEOMETRIES; QUINTET STATE; RELATIVE ENERGIES; ROOT MEAN SQUARED DEVIATIONS; SALEN LIGANDS; SELF-CONSISTENT FIELD; THIRD-ORDER PERTURBATION;

ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; GEOMETRY; OPTIMIZATION; PALLADIUM; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; RHODIUM; STRUCTURAL METALS;

DENSITY FUNCTIONAL THEORY;

EID: 68649087919     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp903865t     Document Type: Article

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