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关于HRPA (D) 对NMR自旋-自旋合常数的性能:较小的分子,芳香和芳香化合物

Louise Møller Jessen1, Stephan P A Sauer1

  • 1Department of Chemistry, University of Copenhagen, DK-2100 Copenhagen Ø, Denmark.

The Journal of chemical physics
|February 11, 2024
PubMed
概括

双重校正的高随机相近似 [HRPA(D]为计算核磁共振旋转-旋转合常量 (SSCC) 提供了一种计算效率高,准确的方法. 这种方法的性能与二次极化传播器近似 (SOPPA) 相比较,使其成为一个可行的替代方案.

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