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- W2002176046 abstract "Abstract Enthalpies of formation (Δ~f~H~(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 Δ~f~H~(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." @default.
- W2002176046 created "2016-06-24" @default.
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- W2002176046 date "2011-09-26" @default.
- W2002176046 modified "2023-09-25" @default.
- W2002176046 title "A G4/W1BD theoretical study into the gas phase enthalpies of formation for potential high energy materials" @default.
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- W2002176046 doi "https://doi.org/10.1038/npre.2011.6461.1" @default.
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