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

Journal of Molecular Modeling Springer Verlag (Germany)

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.

Authors with CRIS profile

Nicolaas van Eikema Hommes Computer-Chemie-Centrum (CCC) Timothy Clark Computer-Chemie-Centrum (CCC)

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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