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• W2100080545 endingPage "1762" @default.
• W2100080545 startingPage "1756" @default.
• W2100080545 abstract "A versatile high‐accuracy computational scheme for the 77 Se nuclear magnetic resonance (NMR) chemical shifts of the medium‐sized organoselenium compounds is suggested within a framework of a full four‐component relativistic density functional theory (DFT). The main accuracy factors (DFT functionals, relativistic geometry, vibrational corrections, and solvent effects) are addressed. The best result is achieved with NMR‐oriented KT2 functional of Keal–Tozer characterized by a fairly small error of only 30 ppm for the span of about 1700 ppm (<2%). © 2015 Wiley Periodicals, Inc." @default.
• W2100080545 created "2016-06-24" @default.
• W2100080545 creator A5025164783 @default.
• W2100080545 creator A5040048580 @default.
• W2100080545 date "2015-07-01" @default.
• W2100080545 modified "2023-10-14" @default.
• W2100080545 title "Four-component relativistic DFT calculations of⁷⁷Se NMR chemical shifts: A gateway to a reliable computational scheme for the medium-sized organoselenium molecules" @default.
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• W2100080545 doi "https://doi.org/10.1002/jcc.23993" @default.
• W2100080545 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26132843" @default.
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