Critical test of some computational methods for prediction of NMR 1H and 13C chemical shifts
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2787-x |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2787-x | ||
| 245 | 0 | 0 | |a Critical test of some computational methods for prediction of NMR 1H and 13C chemical shifts |h [Elektronische Daten] |c [Eve Toomsalu, Peeter Burk] |
| 520 | 3 | |a 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 | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Chemical shifts |2 nationallicence | |
| 690 | 7 | |a CSGT |2 nationallicence | |
| 690 | 7 | |a DFT calculations |2 nationallicence | |
| 690 | 7 | |a NMR calculations |2 nationallicence | |
| 690 | 7 | |a GIAO |2 nationallicence | |
| 690 | 7 | |a IGAIM |2 nationallicence | |
| 700 | 1 | |a Toomsalu |D Eve |u Institute of Chemistry, University of Tartu, 14a Ravila St., 50411, Tartu, Estonia |4 aut | |
| 700 | 1 | |a Burk |D Peeter |u Institute of Chemistry, University of Tartu, 14a Ravila St., 50411, Tartu, Estonia |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/9(2015-09-01), 1-21 |x 1610-2940 |q 21:9<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2787-x |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2787-x |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Toomsalu |D Eve |u Institute of Chemistry, University of Tartu, 14a Ravila St., 50411, Tartu, Estonia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Burk |D Peeter |u Institute of Chemistry, University of Tartu, 14a Ravila St., 50411, Tartu, Estonia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/9(2015-09-01), 1-21 |x 1610-2940 |q 21:9<1 |1 2015 |2 21 |o 894 | ||