Assessment of the CCSD and CCSD(T) coupled-cluster methods in calculating heats of formation for Zn complexes

Journal of Physical Chemistry A

Volumn 113, Issue 37, 2009, Pages 10081-10088

  Weaver, Michael N ^a   Yang, Yue ^a   Merz Jr , Kenneth M ^a  

^a University of Florida   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; CALCULATED VALUES; CCSD; COMPUTATIONAL STUDIES; COUPLED-CLUSTER CALCULATIONS; COUPLED-CLUSTER METHODS; DENSITY FUNCTIONALS; DENSITY-FUNCTIONAL METHODS; DFT CALCULATION; EXPERIMENTAL VALUES; GEOMETRIC PARAMETER; HEAT OF FORMATION; HEATS OF FORMATION; ZINC COMPLEX; ZN COMPLEX;

MOLECULAR ORBITALS; SULFUR COMPOUNDS; THERMOCHEMISTRY; ZINC; ZINC COMPOUNDS;

CHLORINE COMPOUNDS;

HALOGENATED HYDROCARBON; ORGANOMETALLIC COMPOUND; ZINC;

ARTICLE; CHEMISTRY; QUANTUM THEORY; THERMODYNAMICS;

HYDROCARBONS, HALOGENATED; ORGANOMETALLIC COMPOUNDS; QUANTUM THEORY; THERMODYNAMICS; ZINC;

EID: 70349103420     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp904241v     Document Type: Article

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