Performance of the B3LYP/ECP DFT calculations of iron-containing compounds

Journal of Physical Chemistry A

Volumn 101, Issue 3, 1997, Pages 316-323

  Glukhovtsev, Mikhali N ^a   Bach, Robert D ^b   Nagel, Christopher J ^c  

^a WAYNE STATE UNIVERSITY   (United States)

^b UNIVERSITY OF DELAWARE   (United States)

^c Molten Metal Technology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOND STRENGTH (CHEMICAL); CHEMICAL BONDS; DISSOCIATION; ENTHALPY; IONIZATION; IONS; MOLECULES; PROBABILITY DENSITY FUNCTION;

EFFECTIVE CORE POTENTIALS (ECP); HARMONIC FREQUENCIES;

IRON COMPOUNDS;

EID: 0030823570     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp962535d     Document Type: Article

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