Spin–Spin Coupling Constant: Overview
Atomic Nuclei: Nuclear Spin State Population Distribution
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)
Spin–Spin Coupling: One-Bond Coupling
Atomic Nuclei: Nuclear Spin State Overview
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Siyavash Moradi1, Rebecca Tomann2, Josie Hendrix2
1Department of Chemistry, Technical University of Munich, TUM School of Natural Sciences and Catalysis Research Center, Garching, Germany.
我们在GFN2-xTB模拟中优化了原子特异性自旋偏振常数,以提高精度. 虽然对于像W4-11这样的特定数据集有效,但不同分子属性的参数可转移性有限,这表明属性特定的优化.
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