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From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations
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SYSNO ASEP 0359229 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations Author(s) Kupka, T. (PL)
Stachów, M. (PL)
Nieradka, M. (PL)
Kaminský, Jakub (UOCHB-X) RID, ORCID
Pluta, T. (PL)
Sauer, S. P. A. (DK)Number of authors 6 Source Title Magnetic Resonance in Chemistry. - : Wiley - ISSN 0749-1581
Roč. 49, č. 5 (2011), s. 231-236Number of pages 6 s. Language eng - English Country GB - United Kingdom Keywords isotropic nuclear magnetic shielding ; CBS ; CCSD(T) Subject RIV CF - Physical ; Theoretical Chemistry CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000289531600004 DOI 10.1002/mrc.2738 Annotation As the aug-cc-pVTZ-J basis set is relatively small, CCSD(T)/aug-cc-pVTZ-J calculations allow in combination with affordable DFT/pcS-n complete basis set calculations the prediction of nuclear shieldings at the CCSD(T) level of nearly similar accuracy as those, obtained by fitting results obtained from computationally demanding pcS-n calculations at the CCSD(T) limit. 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
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