Density-functional thermochemistry. I. The effect of the exchange-only gradient correction

  title={Density-functional thermochemistry. I. The effect of the exchange-only gradient correction},
  author={Axel D. Becke},
  journal={Journal of Chemical Physics},
  • A. Becke
  • Published 1 February 1992
  • Chemistry
  • Journal of Chemical Physics
Previous work by the author on diatomic molecules and by others on polyatomic systems has revealed that Kohn–Sham density‐functional theory with ‘‘gradient corrected’’ exchange‐correlation approximations gives remarkably good molecular bond and atomization energies. In the present communication, we report the results of an extensive survey of density‐functional atomization energies on the 55 molecules of the Gaussian‐1 thermochemical data base of Pople and co‐workers [J. Chem. Phys. 90, 5622… 

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