Calculations of Alkane Energies Using Long-Range Corrected DFT Combined with Intramolecular van der Waals Correlation

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...

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Veröffentlicht in:	Organic letters 2010-04, Vol.12 (7), p.1440-1443
Hauptverfasser:	Song, Jong-Won, Tsuneda, Takao, Sato, Takeshi, Hirao, Kimihiko
Format:	Artikel
Sprache:	eng
Schlagworte:	Alkanes - chemistry Computer Simulation Hydrophobic and Hydrophilic Interactions Models, Chemical Thermodynamics
Online-Zugang:	Volltext
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