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  • Title: Calculations of alkane energies using long-range corrected DFT combined with intramolecular van der Waals correlation.
    Author: Song JW, Tsuneda T, Sato T, Hirao K.
    Journal: Org Lett; 2010 Apr 02; 12(7):1440-3. PubMed ID: 20218635.
    Abstract:
    The isodesmic reaction enthalpies of n-alkanes to ethane, which have so far been known to give systematic errors in density functional theory (DFT) calculations, are successfully reproduced using long-range corrected (LC) DFT combined with a local response dispersion (LRD) method, which reveals that the failure of conventional DFT results from the lack of long-range exchange interactions in exchange functionals as well as intramolecular dispersion and medium-range electron correlations in correlation functionals.
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