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

通信作者：Guo, JJ[1];Tang, AJ[1]

机构：[1]Guizhou Inst Technol, Sch Chem Engn, Guiyang, Peoples R China;[2]Guizhou Inst Technol, Guizhou Prov Key Lab Energy Chem, Guiyang, Peoples R China;[3]Guizhou Inst Technol, Sch Chem Engn, Guiyang 550003, Peoples R China

第一机构：贵州理工学院化学工程学院

通信机构：corresponding author), Guizhou Inst Technol, Sch Chem Engn, Guiyang 550003, Peoples R China.|贵州理工学院化学工程学院;贵州理工学院;

年份：0

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);WOS:【SCI-EXPANDED(收录号:WOS:000912543200001)】；

基金：Guizhou Education Department Youth Scienceand Technology Talents Growth Project,Grant/Award Number: Qianjiaohe KY [2021]254; GIT Academic Seedling Training and Innovation Exploration Project, Grant/AwardNumber: GZLGXM-19; High-level Talent Research Start-up Project in Guizhou Institute of Technology, Grant/Award Number:XJGC20190903; National Natural Science Foundation of China, Grant/Award Numbers:21766005, 21963006; Science and Technology Planning Project of Guizhou Province, Grant/Award Number: Qian Ke HePing Tai Ren Cai [2019] 5609

语种：英文

外文关键词：compound methods; computational chemistry; formation enthalpies; SixHy and SixFy; statistical analyses

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 (delta fH theta) 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 (delta S-f(theta) and C-p) 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 delta H-f(theta) with recommended values of Active Thermo chemical 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.