Publication: A G4/W1BD theoretical study into the gas phase enthalpies of formation for potential high energy materials

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Title	A G4/W1BD theoretical study into the gas phase enthalpies of formation for potential high energy materials
Authors/Editors*	S Rayne, K Forest
Where published*	Nature Precedings
How published*	Other
Year*	2011
Volume
Number
Pages
Publisher	Nature Publishing Group
Keywords	high energy materials, enthalpy of formation, theoretical study, Gaussian-4, W1BD
Link	http://dx.doi.org/10.1038/npre.2011.6461.1
Abstract	Enthalpies of formation (ÎfH(g)) at 298.15 K and 0 K were calculated for various potential high energy materials (HEMs) using the high-level Gaussian-4 (G4) and W1BD methods with the atomization approach. Where prior high level estimates are available in the literature, the G4 and W1BD ÎfH(g) are in good agreement. The results presented herein represent the highest level calculations performed to date on this suite of HEMs. These G4/W1BD enthalpies of formation should provide utility among the research community as a benchmark set of values against which to assess future experimental and/or theoretical data.