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Accurate Conformational Energy Differences of Carbohydrates: A Complete Basis Set Extrapolation

SYSNO ASEP	0358957
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Accurate Conformational Energy Differences of Carbohydrates: A Complete Basis Set Extrapolation
Author(s)	Csonka, G. I. (HU) Kaminský, Jakub (UOCHB-X)_{RID, ORCID}
Number of authors	2
Source Title	Journal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618 Roč. 7, č. 4 (2011), s. 988-997
Number of pages	10 s.
Language	eng - English
Country	US - United States
Keywords	MP2 ; basis set extrapolation ; saccharides
Subject RIV	CF - Physical ; Theoretical Chemistry
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
UT WOS	000289315700022
DOI	10.1021/ct200007x
Annotation	Correlated ab initio wave function calculations have been performed, using nonrelativistic frozen core MP2 complete basis set extrapolation model chemistry. The calculations have been made for three test sets of gas-phase saccharide conformations to provide reference values for their relative energies.
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	2012

Number of the records: 1