Carbondioxide rare-gas systems: sensitivity of basis sets and double-hybrid density functional

Journal of Computational Chemistry

Volumn 31, Issue 10, 2010, Pages 2001-2007

  Seal, Prasenjit ^a  

^a UNIVERSITY OF CALCUTTA   (India)

Author keywords

Basis set sensitivity; Double hybrid density functional; Equilibrium separation distance; Interaction energy values; Rg CO2systems

Indexed keywords

BASIS SETS; ENERGY CURVE; EQUILIBRIUM SEPARATION; GAS SYSTEMS; HYBRID DENSITY; HYBRID DENSITY FUNCTIONAL; INTERACTION ENERGIES;

INERT GASES;

COMPLEXATION;

CARBON DIOXIDE; INERT GAS;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY; THERMODYNAMICS;

CARBON DIOXIDE; MODELS, MOLECULAR; NOBLE GASES; QUANTUM THEORY; THERMODYNAMICS;

EID: 77953385061     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21484     Document Type: Article

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