Performance of DFT hybrid functionals in the theoretical treatment of H-bonds: Analysis term-by-term

International Journal of Quantum Chemistry

Volumn 108, Issue 2, 2008, Pages 229-237

  Guadarrama, Patricia ^a   Soto Castro, Delia ^a   Rodríguez Otero, Jesús ^b  

^a UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

^b UNIVERSITY OF SANTIAGO DE COMPOSTELA   (Spain)

Author keywords

DFT; Exchange correlation; H bonds; Host guest complexes; Hybrid functional

Indexed keywords

COMPLEXATION; CORRELATION METHODS; DENSITY FUNCTIONAL THEORY; QUANTUM CHEMISTRY;

CORRELATION FUNCTIONS; HARTREE-FOCK CONTRIBUTION; INTERACTION ENERGY;

HYDROGEN BONDS;

EID: 37149027166     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21442     Document Type: Article

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