Non-covalent interactions atlas benchmark data sets 4: σ-hole interactions

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F22%3A00558517" target="_blank" >RIV/61388963:_____/22:00558517 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1039/D2CP01600A" target="_blank" >https://doi.org/10.1039/D2CP01600A</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d2cp01600a" target="_blank" >10.1039/d2cp01600a</a>

Result language
angličtina
Original language name
Non-covalent interactions atlas benchmark data sets 4: σ-hole interactions
Original language description
The SH250x10 dataset presented here extends the Non-Covalent Interactions Atlas database (https://www.nciatlas.org) to complexes bound by sigma-hole interactions halogen, chalcogen and pnictogen bonds. It comprises 250 complexes where Cl, Br, I, S, Se, P and As interact with diverse electron donors. An accurate CCSD(T)/CBS benchmark is provided for ten points along a dissociation curve of each complex. The SH250x10 set is used in testing a wide variety of DFT functionals and semiempirical quantum-mechanical methods. In DFT calculations, the new data set exposes large errors of some functionals related to exaggerated charge transfer. The size and diversity of the data set have also been exploited in the reparametrization of a halogen-bond correction for the PM6 semiempirical method.
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
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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