Non-Covalent Interactions Atlas Benchmark Data Sets 3: Repulsive Contacts

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F21%3A00541366" target="_blank" >RIV/61388963:_____/21:00541366 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11310/21:10442261
Result on the web
<a href="https://doi.org/10.1021/acs.jctc.0c01341" target="_blank" >https://doi.org/10.1021/acs.jctc.0c01341</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jctc.0c01341" target="_blank" >10.1021/acs.jctc.0c01341</a>

Result language
angličtina
Original language name
Non-Covalent Interactions Atlas Benchmark Data Sets 3: Repulsive Contacts
Original language description
The new R739×5 data set from the Non-Covalent Interactions Atlas series (www.nciatlas.org) focuses on repulsive contacts in molecular complexes, covering organic molecules, sulfur, phosphorus, halogens, and noble gases. Information on the repulsive parts of the potential energy surface is crucial for the development of robust empirically parametrized computational methods. We use the new data set of highly accurate CCSD(T)/CBS interaction energies to test selected density functional theory (DFT) and semiempirical quantum-mechanical methods. The double-hybrid functionals were the best performing, with the revDSD-PBEP86-D3 being the most accurate DFT method, followed by the range-separated ωB97X functionals. Out of semiempirical methods, GFN2-xTB yielded the best results. On the example of the PM6 method, we analyze the source of error and its relation to the difficulties in the description of conformational energies, and we also devise an immediately applicable correction that fixes the most serious uncorrected issues previously encountered in practical calculations.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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