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

- Eve Toomsalu, Peeter Burk
- Journal of molecular modeling
- 2015

- Published 2009 in Magnetic resonance in chemistry : MRC
DOI:10.1002/mrc.2350

Predicting (13)C chemical shifts by GIAO-DFT calculations appears to be more accurate than frequently expected provided that: (a) the comparison between experimental and theoretical data is performed using the linear regression method, (b) a sufficiently high level of theory [e.g. B3LYP/6-311 + + G(2d,p)//B3LYP/6-311 + + G(2d,p) or PBE1PBE/6-311 + G(2df,p… CONTINUE READING

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