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- Title
Reliability of Computing van der Waals Bond Lengths of Some Rare Gas Diatomics.
- Authors
Zhang, Yi-Liang; Li, Bin
- Abstract
When the bond lengths of 11 molecules containing van der Waals bonds are optimized by 572 methods and 20 basis sets, it is found that the best mean absolute deviations (MADs) of density-functional theory (DFT) methods are 0.005 Å (shown by APFD/6-311++G**), 0.007 Å (B2PLYPD3(Full)/aug-cc-pVQZ), and 0.010 Å (revDSDPBEP86/aug-cc-pVQZ), while the best MADs of ab initio methods are 0.008 Å (BD(T)/aug-cc-pVTZ) and 0.016 Å (MP4/aug-cc-pVQZ). Moreover, the best MADs calculated by 54 selected methods in combination with 60 other basis sets (such as 6-311++G, 6-31++G(3d′f,3p′d), and UGBS1V++) are not better. Therefore, these bond lengths can be calculated with extremely high accuracy by some special methods and basis sets, and CCSD(T) is also not as good as expected because its best MAD is only 0.023 Å (CCSD(T)/aug-cc-pVQZ).
- Subjects
CHEMICAL bond lengths; VAN der Waals clusters; QUASIMOLECULES; NOBLE gases; VAN der Waals forces
- Publication
International Journal of Molecular Sciences, 2022, Vol 23, Issue 22, p13944
- ISSN
1661-6596
- Publication type
Article
- DOI
10.3390/ijms232213944