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

@LatinXChem is a virtual forum through which the community of Latin American chemists, located anywhere in the world, can share and discuss their research results and advances. More than 1200 posters from 43 countries were received in its first version, with 20 million impacts on Twitter. The second event organized by @LatinXChem will be the #LXChem2021 Conference (September 20, 2021), where posters divided into eleven categories can be discussed via Twitter.

LatinXChem 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.