caa a22 4500 605511128 CHVBK 20210128100649.0 cr unu---uuuuu 210128e20150901xx s 000 0 eng 10.1007/s00894-015-2787-x doi (NATIONALLICENCE)springer-10.1007/s00894-015-2787-x Critical test of some computational methods for prediction of NMR 1H and 13C chemical shifts [Elektronische Daten] [Eve Toomsalu, Peeter Burk] 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 1H and 13C chemical shifts for 25 organic compounds, for altogether 86H and 88 C atoms. Proton shifts varied between 1.03ppm to 12.00ppm and carbon shifts between 7.87ppm to 209.28ppm. It was found that the best method for calculating 13C shifts is PBE1PBE/aug-cc-pVDZ with CSGT or IGAIM approaches (mae = 1.66ppm), for 1H 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 = 0.28ppm). We found that often larger basis sets do not give better results for chemical shifts. The best basis sets for calculating 1H and 13C 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. Graphical Abstract Mean absolute errors for 1H and 13C chemical shifts and computational times of neutral toluene molecule with aug-cc-pVDZ basis set and CSGT approach Springer-Verlag Berlin Heidelberg, 2015 Chemical shifts nationallicence CSGT nationallicence DFT calculations nationallicence NMR calculations nationallicence GIAO nationallicence IGAIM nationallicence Toomsalu Eve Institute of Chemistry, University of Tartu, 14a Ravila St., 50411, Tartu, Estonia aut Burk Peeter Institute of Chemistry, University of Tartu, 14a Ravila St., 50411, Tartu, Estonia aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-21 1610-2940 21:9<1 2015 21 894 https://doi.org/10.1007/s00894-015-2787-x text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2787-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Toomsalu Eve Institute of Chemistry, University of Tartu, 14a Ravila St., 50411, Tartu, Estonia aut NATIONALLICENCE 700 1- Burk Peeter Institute of Chemistry, University of Tartu, 14a Ravila St., 50411, Tartu, Estonia aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-21 1610-2940 21:9<1 2015 21 894