Publication: A G4MP2 theoretical study on the gas phase enthalpies of formation for various polycyclic aromatic hydrocarbons (PAHs) and other C10 through C20 unsaturated hydrocarbons

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Title	A G4MP2 theoretical study on the gas phase enthalpies of formation for various polycyclic aromatic hydrocarbons (PAHs) and other C10 through C20 unsaturated hydrocarbons
Authors/Editors*	S Rayne, K Forest
Where published*	Nature Precedings
How published*	Other
Year*	2011
Volume
Number
Pages
Publisher	Nature Publishing Group
Keywords	Polyaromatic hydrocarbons; enthalpy of formation; theoretical study; G4MP2
Link	http://dx.doi.org/10.1038/npre.2011.6450.1
Abstract	Gas phase enthalpies of formation at 298.15 and 1 atm (ÎfH(g),298K) were calculated using the atomization approach at the G4MP2 composite method level of theory for 86 polyaromatic hydrocarbons (PAHs) and other C10 through C20 unsaturated hydrocarbons. Where available, good agreement with prior experimental data and/or high level theoretical estimates was obtained. Linear regressions between semiempirical MNDO, MNDO-d, AM1, PM3, RM1, and PM6 estimated ÎfH(g),298K and the corresponding G4MP2 values were employed to obtain G4MP2 corrected semiempirical ÎfH(g),298K for a suite of 156 C11 through C42 unsaturated hydrocarbons and PAHs.