Journal
ORGANIC LETTERS
Volume 12, Issue 7, Pages 1440-1443Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ol100082z
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Funding
- Japanese Ministry of Education, Culture, Sports, Science and Technology (MEXT) [20350002, 20038012]
- Japan Society for the Promotion of Science (JSPS)
- Grants-in-Aid for Scientific Research [20350002, 20038012] Funding Source: KAKEN
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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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