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Accurate thermochemical data of SixHy and SixFy series is a prerequisite for high‐end materials design. In this study, the standard enthalpies of formation () of SixHy and SixFy were calculated from atomization and isodesmic reactions using the composite methods CBS‐QB3, G3, G4, W1U, W1BD, and W2‐F12. Second, their temperature‐dependent thermochemical parameters (∆𝑓𝑆θ and Cp) are derived from...
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