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 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.
Song
Jong-Won
JW
Advanced Science Institute, RIKEN 2-1, Hirosawa, Wako, Saitama 351-0198, Japan.
Tsuneda
Takao
T
Sato
Takeshi
T
Hirao
Kimihiko
K
D000473:Alkanes / Q000737:chemistry*; D003198:Computer Simulation; D057927:Hydrophobic and Hydrophilic Interactions; D008956:Models, Chemical; D013816:Thermodynamics
D000473:Alkanes