Yates Jonathan R, Bartók Albert P
Department of Materials, University of Oxford, Oxford OX1 3PH, UK.
Department of Physics and Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, UK.
Faraday Discuss. 2025 Jan 8;255(0):192-202. doi: 10.1039/d4fd00142g.
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.
我们通过比较密度泛函理论（DFT）预测的核磁共振（NMR）磁屏蔽与卤化物和氧化物无机化合物的实验观测化学位移，对rSCAN和rSCAN交换相关泛函进行了基准测试。与广义梯度近似（GGA）相比，在计算成本略有提高的情况下，精度有了显著提高。使用rSCAN或rSCAN时，计算预测值与实验值之间的相关系数接近理论预期值-1，同时减小了偏差，从而在实验研究中能够对复杂化合物进行更准确可靠的光谱归属。
