Journal
ORGANIC LETTERS
Volume 12, Issue 20, Pages 4670-4673Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ol1016417
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- Deutsche Forschungs-gemeinschaft
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The isodesmic reaction energies of n-alkanes to ethane, which have so far been known to give systematic errors in standard OFT calculations, are successfully reproduced by SCS-MP2 and dispersion-corrected double-hybrid functionals. The failure of conventional DFT is not due to the lack of long-range exchange interactions but results from an inaccurate account of medium-range electron correlation that is attractive for 1,3-interactions (proto-branching). Highly accurate CCSD(T)/CBS data are provided that are recommended in thermochemical benchmarks
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