TY - JOUR
T1 - Performance of DFT hybrid functionals in the theoretical treatment of H-bonds
T2 - Analysis term-by-term
AU - Guadarrama, Patricia
AU - Soto-Castro, Delia
AU - Rodríguez-Otero, Jesús
PY - 2008/2
Y1 - 2008/2
N2 - The performance of DFT to reproduce noncovalent interactions like H-bonds was assessed. Three DFT hybrid functionals (B3LYP, BHandHLYP from Jaguar5.5, and BHandHLYP from G03) were used to calculate the interaction energies and H-bond distances of several host-guest complexes theoretically designed. Two reference systems (whose experimental data were available) were also calculated at the same levels of theory. In all the cases B3LYP and BHandHLYP from G03 gave rather the same results of interaction energy and distances, whereas the functional BHandHLYP from Jaguar5.5 overestimated the interaction energies and underestimated the H-bond distances. Considering the construction of each functional, the terms responsible for such differences are the gradient correction to the exchange functional (Becke88) and the correlation functional (VWN, LYP) and not the Hartree-Fock contribution.
AB - The performance of DFT to reproduce noncovalent interactions like H-bonds was assessed. Three DFT hybrid functionals (B3LYP, BHandHLYP from Jaguar5.5, and BHandHLYP from G03) were used to calculate the interaction energies and H-bond distances of several host-guest complexes theoretically designed. Two reference systems (whose experimental data were available) were also calculated at the same levels of theory. In all the cases B3LYP and BHandHLYP from G03 gave rather the same results of interaction energy and distances, whereas the functional BHandHLYP from Jaguar5.5 overestimated the interaction energies and underestimated the H-bond distances. Considering the construction of each functional, the terms responsible for such differences are the gradient correction to the exchange functional (Becke88) and the correlation functional (VWN, LYP) and not the Hartree-Fock contribution.
KW - DFT
KW - Exchange-correlation
KW - H-bonds
KW - Host-guest complexes
KW - Hybrid functional
UR - http://www.scopus.com/inward/record.url?scp=37149027166&partnerID=8YFLogxK
U2 - 10.1002/qua.21442
DO - 10.1002/qua.21442
M3 - Artículo
SN - 0020-7608
VL - 108
SP - 229
EP - 237
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
IS - 2
ER -