Regression formulae for ab initio and density functional calculated chemical shifts
Regression formulae for ab initio and density functional calculated chemical shifts
复制标题
从头算和密度泛函计算的化学位移的回归公式
DOI：
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发表时间：
2005
影响因子：
2.2
通讯作者：
T. Clark
中科院分区：
文献类型：
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作者：
N. van Eikema Hommes;T. Clark
给出了将在从头算和密度泛函理论水平上计算的1H和13C磁屏蔽常数转换为相对于四甲基硅烷的化学位移的线性回归公式。对于大多数水平的训练集，发现精度约为±2.2 ppm（13 C）和±0.15 ppm（1H）或更高。最高级别的计算并不总是比经济标准计算得到更好的结果。
Linear regression formulae are given for converting 1H and 13C magnetic shielding constants calculated at common ab initio and density functional theory levels of calculation into chemical shifts relative to tetramethylsilane. Accuracies of roughly ±2.2 ppm (13C) and ±0.15 ppm (1H) or better are found for the training set for most levels. The highest level calculations do not always give better results than economical standard calculations.