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|a 10.1002/jcc.26807
|2 doi
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|a eng
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| 100 |
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|a Zhang, Yi-Liang
|e verfasserin
|4 aut
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|a Reliability of computed molecular structures
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|c 2022
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|a Text
|b txt
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Completed 07.02.2022
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|a Date Revised 07.02.2022
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2022 Wiley Periodicals LLC.
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|a When the structures of 1342 molecules are optimized by 30 methods and 7 basis sets, there appear 289 (21.54%) problematic molecules and 112 (8.35%) failed ones. When 278 problematic molecules are compared, the best methods are BHandH and LC-wPBE, while B97D, BP86, HFS, VSXC, and HCTH are very unreliable. When 179 problematic molecules are computed with larger basis sets, the smallest mean absolute deviation (MAD) of bond angle (2.3°) is shown by QCISD(T)/cc-pVTZ, while the smallest MAD of bond length (0.021 Å), the best SUM1 (4.9 unit), and the best SUM2 (2.4 unit) are shown by DSDPBEP86(Full), DSDPBEP86, PBE1PBE-D3, MP2, and MP2(Full) in combination with aug-cc-pVQZ, cc-pVQZ, Def2QZVP, Def2TZVPP, and/or 6-311++G(3df,3pd). Very large basis sets, for example, larger than cc-pVTZ usually have to be used to obtain very good structures and the performances of many density-functional theory methods are encouraging. The best results may be the limit of modern computational chemistry
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|a Journal Article
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|a ab initio calculations
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|a bond angle
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|a bond length
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|a density-functional theory methods
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|a limit of computation
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|a Wang, Fu-Li
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Ren, Ai-Min
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 43(2022), 7 vom: 15. März, Seite 465-476
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:43
|g year:2022
|g number:7
|g day:15
|g month:03
|g pages:465-476
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|u http://dx.doi.org/10.1002/jcc.26807
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