Towards understanding performance differences between approximate density functionals for spin states of iron complexes

Journal of Chemical Physics

Volumn 125, Issue 17, 2006, Pages

  Rong, Chunying ^a   Lian, Shixun ^a   Yin, Dulin ^a   Shen, Bin ^b   Zhong, Aiguo ^c   Bartolotti, Lee ^d   Liu, Shubin ^a,b,e  

^a HUNAN NORMAL UNIVERSITY   (China)

^b INSTITUTE OF GEOLOGY AND GEOPHYSICS   (China)

^c TAIZHOU UNIVERSITY   (China)

^d EAST CAROLINA UNIVERSITY   (United States)

^e UNIVERSITY OF NORTH CAROLINA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; ELECTRIC PROPERTIES; ELECTRON ENERGY LEVELS; MOLECULAR STRUCTURE; ORBITS; PROBABILITY DENSITY FUNCTION;

CYTOCHROME; ENERGY DENSITY; MOLECULAR ORBITALS; SPIN STATES;

IRON;

EID: 33750716852     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2378830     Document Type: Article

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