Title of article
Comment on “A computational study of the structures of van der Waals and hydrogen-bonded complexes of ethene and ethyne”
Author/Authors
Jeong، نويسنده , , Ho Young and Han، نويسنده , , Young-Kyu، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 1996
Pages
3
From page
345
To page
347
Abstract
The weakly bonded complexes C2H2-Cl2 and C2H2-HCl are studied using extended basis sets at the HF, BLYP, B3LYP, and MP2 levels of theory. The interaction energies obtained from BLYP and B3LYP for the C2H2-Cl2 and the C2H2-HCl are smaller than those from MP2 in our calculations. It is necessary that the extended basis set should be used in order to compare between the binding energies from various levels of theory for the investigation of weakly bonded complexes.
Journal title
Chemical Physics Letters
Serial Year
1996
Journal title
Chemical Physics Letters
Record number
1779056
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