Accurate predictions of chemical shifts with the rSCAN and rSCAN mGGA exchange-correlation functionals.

Faraday Discuss

Department of Physics and Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, UK.

Published: January 2025

We benchmark the rSCAN and rSCAN exchange-correlation functionals by comparing the Nuclear Magnetic Resonance (NMR) magnetic shieldings predicted by Density Functional Theory (DFT) to experimentally observed chemical shifts of halide and oxide inorganic compounds. Significant improvement in accuracy is achieved compared to the Generalised Gradient Approximation (GGA) at a marginally higher computational cost. When using rSCAN or rSCAN, the correlation coefficient between computationally predicted and experimental values approaches the theoretically expected value of -1 while reducing the deviation, allowing more accurate and reliable spectrum assignments of complex compounds in experimental investigations.

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http://dx.doi.org/10.1039/d4fd00142gDOI Listing

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Accurate predictions of chemical shifts with the rSCAN and rSCAN mGGA exchange-correlation functionals.

Faraday Discuss

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