A validated experimental NMR parameter dataset of organic molecules to assist benchmarking of 3D structure determination methods

C chemical shifts from rigid portions of these molecules have been identified which could be particularly valuable for benchmarking computational methods for predicting NMR parameters. An exemplar application of this dataset is presented through benchmarking of the DFT mPW1PW91/6-311 g(dp) level of theory for computation of chemical shifts and scalar coupling constants and for testing scaling approaches for generating experimentally-relevant chemical shifts from DFT-computed magnetic shielding tensors.