Atomization energies of the carbon clusters Cn (n = 2-10) revisited by means of W4 theory as well as density functional, Gn, and CBS methods

Molecular Physics

Volumn 107, Issue 8-12, 2009, Pages 977-990

  Karton, Amir ^a   Tarnopolsky, Alex ^a   Martin, Jan M L ^a  

^a WEIZMANN INSTITUTE OF SCIENCE   (Israel)

Author keywords

Ab initio; Anharmonic force fields; Density functional theory; Thermochemistry

Indexed keywords

AB INITIO; ANHARMONIC FORCE FIELDS; ATOMIZATION ENERGIES; BASIS-SET LIMITS; BEST ESTIMATES; BOND ANGLE; CBS METHOD; CCSD; CORRELATION EFFECT; DENSITY FUNCTIONALS; DENSITY-FUNCTIONAL METHODS; FUNCTIONALS; HIGHER ORDER; HYBRID FUNCTIONALS; LINEAR CHAIN; SINGLET-TRIPLET SPLITTING; WELL STRUCTURE;

ATOMIZATION; CARBON CLUSTERS; CORRELATION DETECTORS; JETS; THERMOCHEMISTRY;

DENSITY FUNCTIONAL THEORY;

EID: 68249160918     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970802708959     Document Type: Article

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