The semiempirical quantum chemical PM6 method augmented by dispersion and H-bonding correction terms describes reliably various types of non-covalent complexes

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F09%3A00327894" target="_blank" >RIV/61388963:_____/09:00327894 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

The semiempirical quantum chemical PM6 method augmented by dispersion and H-bonding correction terms describes reliably various types of non-covalent complexes

Original language description

The semiempirical quantum chemical PM6 method is, because of its construction and parametrization for more than 80 elements, superior to other similar methods. Despite its advantages it fails for the description of non-covalent interactions, specificallythe dispersion energy and H-bonding. Upon inclusion of correction terms for dispersion and H-bonding the performance of the method was dramatically improved, and the resulting PM6-DH method achieved chemical accuracy (error < 1 kcal/mol) on the trainingS22 dataset.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/LC512" target="_blank" >LC512: Center for biomolecules and complex molecular systems</a><br>

Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2009

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Chemical Theory and Computation

ISSN

1549-9618

e-ISSN

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Volume of the periodical

5

Issue of the periodical within the volume

7

Country of publishing house

US - UNITED STATES

Number of pages

12

Pages from-to

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UT code for WoS article

000268232500005

EID of the result in the Scopus database

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