Accurate thermochemistry for transition metal oxide clusters

Journal of Physical Chemistry A

Volumn 113, Issue 27, 2009, Pages 7861-7877

  Li, Shenggang ^a   Hennigan, Jamie M ^a   Dixon, David A ^a   Peterson, Kirk A ^b  

^a UNIVERSITY OF ALABAMA   (United States)

^b WASHINGTON STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIZATION ENERGIES; AVERAGE DEVIATION; BASIS SETS; CCSD; CLUSTER SIZES; CLUSTER UNITS; COUPLED CLUSTERS; EFFICIENT STRATEGY; EXCHANGE-CORRELATION FUNCTIONALS; EXPERIMENTAL DATA; FUNCTIONALS; GRADUAL DEGRADATION; HEATS OF FORMATION; HYBRID FUNCTIONALS; LARGE CLUSTERS; TETRAMERS; TRANSITION METAL ATOMS; TRANSITION-METAL OXIDES;

CHROMIUM; HAFNIUM; MOLYBDENUM; OLIGOMERS; PROBABILITY DENSITY FUNCTION; THERMOCHEMISTRY; THERMODYNAMIC PROPERTIES; TRANSITION METAL COMPOUNDS; ZIRCONIUM;

DENSITY FUNCTIONAL THEORY;

EID: 67649856906     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp810182a     Document Type: Article

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