Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F20%3A00523608" target="_blank" >RIV/61388963:_____/20:00523608 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.jctc.9b01265" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jctc.9b01265</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jctc.9b01265" target="_blank" >10.1021/acs.jctc.9b01265</a>
Alternative languages
Result language
angličtina
Original language name
Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding
Original language description
The Non-Covalent Interactions Atlas project (www.nciatlas.org) aims to cover a wide range of noncovalent interactions with a new generation of benchmark data sets. This Article presents the first two data sets focused on hydrogen bonding: HB375, featuring neutral systems, and IHB100 for ionic H-bonds. Both data sets are complemented by 10-point dissociation curves (HB375×10, IHB100×10). The interaction energies are extrapolated to the CCSD(T)/CBS limit from calculations in large basis sets. The Article also summarizes the design principles that will be used to construct the subsequent data sets in the series. The testing of DFT-D methods on the HB375 set has revealed interesting, previously unnoticed issues. The application of the new data to the testing and parametrization of semiempirical QM methods is also discussed.
Czech name
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Czech description
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Classification
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
Result continuities
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
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Theory and Computation
ISSN
1549-9618
e-ISSN
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Volume of the periodical
16
Issue of the periodical within the volume
4
Country of publishing house
US - UNITED STATES
Number of pages
14
Pages from-to
2355-2368
UT code for WoS article
000526313000029
EID of the result in the Scopus database
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