Corvergence of Nuclear Magnetic Shieldings in the Kohn-Sham Limit for Several Small Molecules

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SYSNO ASEP	0342972
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Corvergence of Nuclear Magnetic Shieldings in the Kohn-Sham Limit for Several Small Molecules
Author(s)	Kupka, T. (PL) Stachów, M. (PL) Nieradka, M. (PL) Kaminský, Jakub (UOCHB-X)_{RID, ORCID} Pluta, T. (PL)
Number of authors	5
Source Title	Journal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618 Roč. 6, č. 6 (2010), s. 1580-1589
Number of pages	10 s.
Language	eng - English
Country	US - United States
Keywords	NMR ; DFT ; extrapolation
Subject RIV	CF - Physical ; Theoretical Chemistry
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
UT WOS	000277408500014
DOI	10.1021/ct100109j
Annotation	Convergence patterns and limiting values of isotropic nuclear magnetic shieldings were studied for several small molecules in the Kohn-Sham limit. 42 density functionals were used and the CBS estimated results were critically compared with earlier reported literature data and experimental results.
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
Year of Publishing	2011

Number of the records: 1