Journal article


Regression formulae for ab initio and density functional calculated chemical shifts


Publication Details
Author(s): van Eikema Hommes N, Clark T
Publisher: Springer Verlag (Germany)
Publication year: 2005
Volume: 11
Journal issue: 3
Pages range: 175-185
ISSN: 1610-2940

Abstract

Linear regression formulae are given for converting H-1 and C-13 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 (C-13) and +/- 0.15 ppm (H-1) 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.



How to cite
APA: van Eikema Hommes, N., & Clark, T. (2005). Regression formulae for ab initio and density functional calculated chemical shifts. Journal of Molecular Modeling, 11(3), 175-185. https://dx.doi.org/10.1007/s00894-004-0223-8

MLA: van Eikema Hommes, Nico, and Timothy Clark. "Regression formulae for ab initio and density functional calculated chemical shifts." Journal of Molecular Modeling 11.3 (2005): 175-185.

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