• Title of article

    Reply to comment on “A computational study of the structures of van der Waals and hydrogen-bonded complexes of ethene and ethyne”

  • Author/Authors

    Chuan-Kang Ting، نويسنده , , H.، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 1996
  • Pages
    2
  • From page
    348
  • To page
    349
  • Abstract
    We have previously found that current density functionals do not predict bond energies, normal mode frequencies and distortion constants consistent with MP2 calculations for weakly bonded complexes. Jeong and Han report calculations performed using extended basis sets for two of our complexes. Their results underscore our previous conclusions and show that it is necessary to use rather large basis sets in order to compare the relative accuracies of BLYP and B3LYP for weakly bonded systems.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    1996
  • Journal title
    Chemical Physics Letters
  • Record number

    1779057