Journal of Molecular Modeling

, Volume 11, Issue 3, pp 175–185 | Cite as

Regression formulae for ab initio and density functional calculated chemical shifts

Original Paper

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 ±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.

Keywords

NMR chemical shifts Density functional calculations Linear regression formulae 

Supplementary material

supp_mat.pdf

supp_mat.pdf (2.2 mb)
(pdf 2,3 MB)

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Copyright information

© Springer-Verlag 2005

Authors and Affiliations

  1. 1.Computer-Chemie-CentrumUniversität Erlangen-NürnbergErlangenGermany

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