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- W1978702246 abstract "The performance of a number of density functionals in describing intramolecular dispersion interaction has been assessed by studying the conformational energy differences between the all-gauche and all-trans conformers of large normal alkanes. The generalized energy-based fragmentation approach is applied to perform CCSD(T) or MP2 calculations for these large alkanes. The M06-2X functional is demonstrated to provide satisfactory descriptions. With an empirical dispersion correction, some functionals like wB97X and LC-wPBE can also show comparable performance as the M06-2X functional, while other functionals like PBE, TPSS and B3LYP are still not accurate enough for quantitative descriptions." @default.
- W1978702246 created "2016-06-24" @default.
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- W1978702246 date "2012-07-01" @default.
- W1978702246 modified "2023-10-12" @default.
- W1978702246 title "Assessment of density functionals on intramolecular dispersion interaction in large normal alkanes" @default.
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- W1978702246 doi "https://doi.org/10.1016/j.cplett.2012.05.067" @default.
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