Non-Covalent Interactions Atlas benchmark data sets 5: London dispersion in an extended chemical space

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F22%3A00558510" target="_blank" >RIV/61388963:_____/22:00558510 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1039/D2CP01602H" target="_blank" >https://doi.org/10.1039/D2CP01602H</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d2cp01602h" target="_blank" >10.1039/d2cp01602h</a>

Result language
angličtina
Original language name
Non-Covalent Interactions Atlas benchmark data sets 5: London dispersion in an extended chemical space
Original language description
The Non-Covalent Interactions Atlas (https://www.nciatlas.org) has been extended with two data sets of benchmark interaction energies in complexes dominated by London dispersion. The D1200 data set of equilibrium geometries provides a thorough sampling of an extended chemical space, while the D442x10 set features dissociation curves for selected complexes. In total, they provide 5178 new CCSD(T)/CBS data points of the highest quality. The new data have been combined with previous NCIA data sets in a comprehensive test of dispersion-corrected DFT methods, identifying the ones that achieve high accuracy in all types of non-covalent interactions in a broad chemical space. Additional tests of dispersion-corrected MP2 and semiempirical QM methods are also reported.
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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