We carried out a benchmark DFT study of 1H NMR for data sets comprising 200 chemical shifts including natural products. With a mean deviation of 0.10 ppm, or 1% of the range tested, meta-GGA revTPSS showed best overall performance. The best double-hybrid density functional (DHDF) revDSD-BLYP performs similarly to hybrid-GGA (e.g., B3LYP), but at a higher computational cost. The results indicate that DHDF methods offer no benefit over functionals of lowers rungs for 1H NMR calculations.

Towards Accurate 1H NMR Chemical Shift Predictions with Density Functional Theory

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