On the performance of the semiempirical quantum mechanical PM6 and PM7 methods for noncovalent interactions
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F13%3A33148134" target="_blank" >RIV/61989592:15310/13:33148134 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/13:00393972
Result on the web
<a href="http://www.sciencedirect.com/science/article/pii/S0009261413002935" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0009261413002935</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cplett.2013.02.069" target="_blank" >10.1016/j.cplett.2013.02.069</a>
Alternative languages
Result language
angličtina
Original language name
On the performance of the semiempirical quantum mechanical PM6 and PM7 methods for noncovalent interactions
Original language description
In this Letter, we compare the recently released semiempirical method PM7 with its predecessor, PM6 with post-SCF corrections. These corrections were introduced in order to improve the description of noncovalent interactions (dispersion, hydrogen bonds and halogen bonds) and have become an integral part of PM7. A large collection of data on noncovalent interactions, covering not only interaction energies but also conformational changes and geometries, is used as a benchmark. Among the methods tested, PM6 with the latest corrections (PM6-D3H4X) yields the best results. PM7 yields only slightly worse results but brings additional improvements in the description of other molecular properties.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
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)
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemical Physics Letters
ISSN
0009-2614
e-ISSN
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Volume of the periodical
568
Issue of the periodical within the volume
May 1
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
6
Pages from-to
161-166
UT code for WoS article
000318320300031
EID of the result in the Scopus database
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