Regression formulae for ab initio and density functional calculated chemical shifts

van Eikema Hommes N, Clark T (2005)


Publication Status: Published

Publication Type: Journal article

Publication year: 2005

Journal

Publisher: Springer Verlag (Germany)

Book Volume: 11

Pages Range: 175-185

Journal Issue: 3

DOI: 10.1007/s00894-004-0223-8

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.

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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://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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