Publication: Performance of the major semiempirical, ab initio, and density functional theory methods in evaluating isomerization enthalpies for linear to branched heptanes

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Title	Performance of the major semiempirical, ab initio, and density functional theory methods in evaluating isomerization enthalpies for linear to branched heptanes
Authors/Editors*	S Rayne, K Forest
Where published*	Nature Precedings
How published*	Other
Year*	2010
Volume
Number
Pages
Publisher	Nature Publishing Group
Keywords	Isomerization enthalpies; Heptanes; Theoretical methods; Benchmarking
Link	http://dx.doi.org/10.1038/npre.2010.4865.1
Abstract	The gas phase standard state (298.15 K, 1 atm) isomerization enthalpy prediction performance of the major semiempirical, ab initio, and density functional levels of theory was investigated using the linear to branched heptanes. The M062X density functional, MP2 (and higher) levels of Moller-Plesset perturbation theory, and the CBS and Gaussian-n composite methods are best suited for thermodynamic studies of alkane derivative isomerizations expected during the processing of petroleum, biomass, coal, or other fuels. Where large molecular systems prohibit the use of higher levels of theory, the PM6 and PDDG semiempirical methods may offer an appropriate computational cost-accuracy compromise. Non-M062X density functionals are not recommended for theoretical studies of alkane derivative isomerizations.