Erratum: “Binding energies of hydrogen-bonded complexes from extrapolation with localized basis sets” [J. Chem Phys. 127, 085104 (2007)]

2008 ◽  
Vol 129 (9) ◽  
pp. 099901
Author(s):  
Jae Shin Lee
Keyword(s):  
Chem Phys ◽  
Binding Energies ◽  
Basis Sets ◽  
Bonded Complexes ◽  
Hydrogen Bonded

ASSESSMENT OF THE PERFORMANCE OF THE M05-CLASS AND M06-CLASS FUNCTIONALS FOR THE STRUCTURE AND GEOMETRY OF THE HYDROGEN-BONDED AND HALOGEN-BONDED COMPLEXES

2012 ◽  
Vol 11 (06) ◽  
pp. 1165-1173 ◽  
Author(s):  
YU ZHANG ◽  
NING MA ◽  
WEIZHOU WANG
Keyword(s):  
Numerical Integration ◽  
Density Functional ◽  
Carbonic Acid ◽  
Binding Energies ◽  
Noncovalent Complexes ◽  
Good For ◽  
Better Than ◽  
Bonded Complexes ◽  
Hydrogen Bonded

The M05-class (M05 and M05-2X) and M06-class (M06, M06-2X, M06-HF, and M06-L) functionals, developed by Zhao and Truhlar, have shown better performance than popular older DFT functionals in obtaining accurate binding energies of noncovalent complexes. However, the reliability of these functionals for the structure and geometry of noncovalent systems was seldom assessed. Here, using the MP2/aug-cc-pVTZ values as a benchmark, we assessed the performance of the M05-class and M06-class functionals for the structure and geometry of the hydrogen-bonded and halogen-bonded complexes. The results clearly show that the M05, M06 and M06L functionals totally fail to predict the structure of the hydrogen-bonded complex formed between glycine and carbonic acid whereas the M05-2X, M06-2X, M06-HF, and even B3LYP succeed. For the geometries of a series of halogen-bonded complexes, it is found that the M05-2X functional performs slightly better than the M06-2X and M06-HF functionals and much better than the M05, M06 and M06-L functionals on average. Based on these tests, we concluded that the M05, M06 and M06-L functionals are not good for the study of the structure and geometry of the hydrogen-bonded and halogen-bonded complexes and the density functional M05-2X is the best choice. In addition, we have also assessed the integration grid errors arising from the numerical integration of these functionals for the structure and geometry of the hydrogen-bonded and halogen-bonded complexes.

Xα local spin density calculations of the 1:1 hydrogen-bonded complexes formed by water, ammonia, and hydrogen fluoride

1990 ◽  
Vol 68 (7) ◽  
pp. 1233-1237 ◽  
Author(s):  
E. C. Vauthier ◽  
V. Barone ◽  
C. Minichino ◽  
S. Fliszàr
Keyword(s):  
Spin Density ◽  
Basis Sets ◽  
Local Spin Density Approximation ◽  
Hartree Fock ◽  
Dissociation Energies ◽  
Local Spin ◽  
Extended Basis ◽  
Selection Of ◽  
Bonded Complexes ◽  
Hydrogen Bonded

The dissociation energies of the 1:1 hydrogen-bonded complexes formed by NH3, H2O, and HF were computed in the LCGTO-Xα local spin density approximation using extended basis sets. Attention was given to the appropriate selection of α. The order of stability of the various complexes reflects well their acid–base properties, in general agreement with experimental data and refined post Hartree–Fock computations. Keywords: hydrogen bonds, Xα method, local spin density method.

New basis sets for the evaluation of interaction-induced electric properties in hydrogen-bonded complexes

2012 ◽  
Vol 34 (4) ◽  
pp. 275-283 ◽  
Author(s):  
Angelika Baranowska-Łączkowska ◽  
Berta Fernández ◽  
Robert Zaleśny
Keyword(s):  
Electric Properties ◽  
Basis Sets ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Binding energies of hydrogen-bonded clusters from extrapolation-oriented basis sets

2005 ◽  
Vol 115 (1) ◽  
pp. 54-58 ◽  
Author(s):  
Ryong Hwang ◽  
Young Choon Park ◽  
Jae Shin Lee
Keyword(s):  
Binding Energies ◽  
Basis Sets ◽  
Hydrogen Bonded
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