文献类型：期刊文献

英文题名：Benchmarking quantum chemistry compound methods for the temperature-dependent thermochemical data of SixHy and SixFy series

作者：Guo, Junjiang Tang, Shiyun Chen, Lijun Wei, Deju Tang, Anjiang

第一作者：郭俊江

机构：[1] School of Chemical Engineering, Guizhou Institute of Technology, Guiyang, China; [2] Guizhou Provincial Key Laboratory of Energy Chemistry, Guizhou Institute of Technology, Guiyang, China

第一机构：贵州理工学院化学工程学院

通信机构：School of Chemical Engineering, Guizhou Institute of Technology, Guiyang, China|贵州理工学院化学工程学院;贵州理工学院;

年份：2023

卷号：123

期号：7

外文期刊名：International Journal of Quantum Chemistry

收录：EI(收录号：20225013223134);Scopus(收录号：2-s2.0-85143430188)

语种：英文

外文关键词：Chemical analysis - Electric circuit breakers - Enthalpy - Quantum chemistry - Silicon compounds

摘要：Accurate thermochemical data of SixHy and SixFy series is a prerequisite for high-end materials design. In this study, the standard enthalpies of formation ((Formula presented.)) 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 the optimized geometries and frequency calculation at B3LYP/cc-pV(T + d)Z level. In addition, this paper uses nonexpert-user methods (CBS-QB3, G3, G4, W1U and W1BD) to compare the calculated (Formula presented.) with recommended values of Active Thermochemical Table, Burcat database, and W2-F12 calculation results. The accuracy of these nonexpert-user methods are interpreted in terms of descriptive statistics. The results show that: (1) the accuracy rank of individual compound methods is as follows: CBS-QB3 > W1BD > W1U > G4 > G3; (2) for Si/H/F compounds, three combination methods, CBS-QB3/G4/W1U or CBS-QB3/G4/W1BD, and two combination methods, G4/W1U or G4/W1BD, were quite powerful, and the weighted results could reproduce the recommended values within "near-chemical-accuracy," (3) the popular W1BD and W1U methods give highly erroneous results, indicating that one should not apply these methods in isolation unless other error-cancellation strategies are collocated indicated. ? 2022 Wiley Periodicals LLC.