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The various factors influencing the accuracy of 13 C NMR calculations using density functional theory (DFT), including the basis set, exchange-correlation (XC) functional, and isotropic shielding calculation method, are evaluated. A wide selection of XC functionals (over 70) were considered, and it was found that long-range corrected functionals offer a significant improvement over the other classes of functionals. Based on a thorough study, it is recommended that for calculating NMR chemical shifts (δ) one should use the CSGT method, the COSMO solvation model, and the LC-TPSSTPSS exchange-correlation functional in conjunction with the cc-pVTZ basis set. A selection of problems in natural product identification are considered in light of the newly recommended level of theory.

journal of chemical theory and computation

Evaluation of the Factors Impacting the Accuracy of <sup>13</sup>C NMR Chemical Shift Predictions using Density Functional Theory—The Advantage of Long-Range Corrected Functionals

Evaluation of the Factors Impacting the Accuracy of 13C NMR Chemical Shift Predictions using Density Functional Theory—The Advantage of Long-Range Corrected Functionals

Evaluation of the Factors Impacting the Accuracy of ¹³C NMR Chemical Shift Predictions using Density Functional Theory—The Advantage of Long-Range Corrected Functionals