• Title of article

    Heats of formation and proton affinities by the G3 method

  • Author/Authors

    Hammerum، نويسنده , , Steen، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 1999
  • Pages
    4
  • From page
    529
  • To page
    532
  • Abstract
    Proton affinities of 29 simple organic molecules calculated with the G3 method agree well with experimental results from the literature as well as with results obtained with the G2(MP2) and CBS-Q methods. The choice of empirical correction in the G3 method introduces a small systematic error on either G3 heats of formation or G3 proton affinities.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    1999
  • Journal title
    Chemical Physics Letters
  • Record number

    1776787