Dispersion-correcting potentials can significantly improve the bond dissociation enthalpies and noncovalent binding energies predicted by density-functional theory

Journal of Chemical Physics

Volumn 140, Issue 18, 2014, Pages

  Dilabio, Gino A ^a,b   Koleini, Mohammad ^a,c  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^b UNIVERSITY OF BRITISH COLUMBIA   (Canada)

^c UNIVERSITY OF ALBERTA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; DIMERS; DISPERSIONS; VAN DER WAALS FORCES;

BOND DISSOCIATION ENTHALPIES; DISPERSION ENERGIES; EFFECTIVE CORE POTENTIAL; GAUSSIAN FUNCTIONS; MEAN ABSOLUTE ERROR; MOLECULAR DIMERS; NONCOVALENT BINDING; VAN DER WAALS DIMER;

BINDING ENERGY;

EID: 84904799125     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4872036     Document Type: Article

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