Relative energy of the high-(5T2g) and low- 1A1g spin states of [Fe(H2O)6] 2+, [Fe(NH3)6]2+, and [Fe(bpy) 3]2+: CASPT2 versus density functional theory

Journal of Chemical Physics

Volumn 125, Issue 12, 2006, Pages

  Pierloot, Kristine ^a   Vancoillie, Steven ^a  

^a UNIVERSITY OF LEUVEN   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION;

CASPT2; ZERO POINT ENERGY CORRECTION;

PROBABILITY DENSITY FUNCTION;

2,2' BIPYRIDINE; DIVALENT CATION; IRON DERIVATIVE; QUATERNARY AMMONIUM DERIVATIVE; WATER;

ARTICLE; CHEMISTRY; COMPUTER SIMULATION;

2,2'-DIPYRIDYL; CATIONS, DIVALENT; COMPUTER SIMULATION; IRON COMPOUNDS; QUATERNARY AMMONIUM COMPOUNDS; WATER;

EID: 33749321260     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2353829     Document Type: Article

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