Number of the records: 1
The semiempirical quantum chemical PM6 method augmented by dispersion and H-bonding correction terms describes reliably various types of non-covalent complexes
- 1.
SYSNO ASEP 0327894 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title The semiempirical quantum chemical PM6 method augmented by dispersion and H-bonding correction terms describes reliably various types of non-covalent complexes Author(s) Řezáč, Jan (UOCHB-X) RID, ORCID
Fanfrlík, Jindřich (UOCHB-X) RID, ORCID
Salahub, D. (CA)
Hobza, Pavel (UOCHB-X) RID, ORCIDNumber of authors 4 Source Title Journal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618
Roč. 5, č. 7 (2009), s. 1749-1760Number of pages 12 s. Language eng - English Country US - United States Keywords hydrogen bonding ; dispersion Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000268232500005 DOI 10.1021/ct9000922 Annotation 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, specifically the 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 training S22 dataset. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2010
Number of the records: 1