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- W2808067393 abstract "Abstract The ideal gas thermochemical properties such as standard heat of formation, entropy, and heat capacities of 112 inorganic and 35 organic neutral compounds, radicals, and ions containing silicon were calculated using molecular properties obtained with the G3B3 (or G3//B3LYP) method. Among them were linear and cyclic silanes, silenes, hydrocarbonsilanes, fluorine, and oxygen containing compounds. Many of their molecular and thermodynamic properties were calculated for the first time and 16 of them had no CAS number. Additionally the thermochemical properties were presented in the NASA 7 term polynomial format for the temperature range of 200‐6000 K commonly used in chemical kinetic modeling and simulation programs. The polynomials are available in the Supporting Information supplement to this article free of charge." @default.
- W2808067393 created "2018-06-21" @default.
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- W2808067393 date "2018-06-12" @default.
- W2808067393 modified "2023-09-26" @default.
- W2808067393 title "Ideal gas thermochemical properties of silicon containing inorganic, organic compounds, radicals, and ions" @default.
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- W2808067393 doi "https://doi.org/10.1002/kin.21188" @default.
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