利用 rSCAN 和 r2SCAN mGGA 交换相关函数精确预测化学位移

IF 3.3 3区化学 Q2 CHEMISTRY, PHYSICAL

Faraday Discussions Pub Date : 2024-07-25 DOI:10.1039/d4fd00142g

Jonathan Robert Yates, Albert P. Bartók

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引用次数: 0

摘要

我们通过比较密度泛函理论预测的核磁共振磁屏蔽与实验观察到的卤化物和氧化物无机化合物化学位移，对 rSCAN 和 r2SCAN 交换相关函数进行了基准测试。与广义梯度近似法相比，在计算成本略有增加的情况下，精确度有了显著提高。当使用 rSCAN 或 r2SCAN 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，同时降低了偏差，从而使实验研究中复杂化合物的光谱分配更加准确可靠。

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Accurate predictions of Chemical Shifts with the rSCAN and r2SCAN mGGA exchange-correlation functionals

We benchmark the rSCAN and r2SCAN exchange-correlation functionals by comparing the Nuclear Magnetic Resonance magnetic shieldings predicted by Density Functional Theory to experimentally observed chemical shifts of halide and oxide inorganic compounds. Significant improvement in accuracy is achieved compared to the Generalised Gradient Approximation at a marginally higher computational cost. When using rSCAN or r2SCAN, 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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来源期刊

Faraday Discussions 化学-物理化学

自引率

0.00%

发文量

259

期刊介绍： Discussion summary and research papers from discussion meetings that focus on rapidly developing areas of physical chemistry and its interfaces