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Title of Journal: J Mol Model

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Abbravation: Journal of Molecular Modeling

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Springer-Verlag

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DOI

10.1002/nadc.19610090813

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0948-5023

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Regression formulae for ab initio and density func

Authors: N J R van Eikema Hommes Timothy Clark
Publish Date: 2005/03/24
Volume: 11, Issue: 3, Pages: 175-185
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Abstract

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 ±22 ppm 13C and ±015 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

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