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• W2959837903 abstract "A number of computational schemes based on different Density Functional Theory (DFT) functionals in combination with a number of basis sets were tested in the calculation of 1 H and 13 C NMR chemical shifts of strychnine, as a typical representative of the vitally important natural products, and used as a challenging benchmark and a rigorous test for such calculations. It was found that the most accurate computational scheme, as compared with experiment, was PBE0/pcSseg-4//pcseg-3 characterized by a mean absolute error of 0.07 ppm for the range of about 7 ppm for 1 H NMR chemical shifts and that of only 1.13 ppm for 13 C NMR chemical shifts spread over the range of about 150 ppm. For more practical purposes, including investigation of larger molecules from this series, a much more economical computational scheme, PBE0/pcSseg-2//pcseg-2, characterized by almost the same accuracy and much less computational demand, was recommended." @default.
• W2959837903 created "2019-07-23" @default.
• W2959837903 creator A5025164783 @default.
• W2959837903 creator A5040537841 @default.
• W2959837903 date "2019-07-31" @default.
• W2959837903 modified "2023-10-13" @default.
• W2959837903 title "DFT computational schemes for ¹ H and ¹³ C NMR chemical shifts of natural products, exemplified by strychnine" @default.
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• W2959837903 doi "https://doi.org/10.1002/mrc.4922" @default.
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• W2959837903 hasPublicationYear "2019" @default.
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