Critical test of some computational methods for prediction of NMR ¹H and ¹³C chemical shifts

Journal of Molecular Modeling
Eve Toomsalu, Peeter Burk

Abstract

Performance of 18 DFT functionals (B1B95, B3LYP, B3PW91, B97D, BHandHLYP, BMK, CAM-B3LYP, HSEh1PBE, M06-L, mPW1PW91, O3LYP, OLYP, OPBE, PBE1PBE, tHCTHhyb, TPSSh, wB97xD, VSXC) in combinations with six basis sets (cc-pVDZ, aug-cc-pVDZ, cc-pVTZ, aug-cc-pVTZ, IGLO-II, and IGLO-III) and three methods for calculating magnetic shieldings (GIAO, CSGT, IGAIM) was tested for predicting (1)H and (13)C chemical shifts for 25 organic compounds, for altogether 86 H and 88 C atoms. Proton shifts varied between 1.03 ppm to 12.00 ppm and carbon shifts between 7.87 ppm to 209.28 ppm. It was found that the best method for calculating (13)C shifts is PBE1PBE/aug-cc-pVDZ with CSGT or IGAIM approaches (mae = 1.66 ppm), for (1)H the best results were obtained with HSEh1PBE, mPW1PW91, PBE1PBE, CAM-B3LYP, and B3PW91 functionals with cc-pVTZ basis set and with CSGT or IGAIM approaches (mae = 0.28 ppm). We found that often larger basis sets do not give better results for chemical shifts. The best basis sets for calculating (1)H and (13)C chemical shifts were cc-pVTZ and aug-cc-pVDZ, respectively. CSGT and IGAIM NMR approaches can perform really well and are in most cases better than popular GIAO approach.

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Citations

Nov 20, 2018·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Evanildo G LacerdaOle Hammerich
Nov 24, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Jasper AdamsonRiina Aav
Mar 16, 2021·Inorganic Chemistry·Thomas I KostelnikChris Orvig
Nov 3, 2020·Journal of Chemical Theory and Computation·Daniel SethioMáté Erdélyi
Jul 28, 2018·Journal of Chemical Theory and Computation·Frank Jensen
Oct 13, 2021·Journal of Chemical Theory and Computation·Marcelo T de OliveiraCristina A Barboza

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