Regression formulae for ab initio and density functional calculated chemical shifts

Journal article


Publication Details

Author(s): van Eikema Hommes N, Clark T
Journal: Journal of Molecular Modeling
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.



FAU Authors / FAU Editors

Clark, Timothy apl. Prof. Dr.
Computer-Chemie-Centrum
van Eikema Hommes, Nico Dr.
Computer-Chemie-Centrum


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.

BibTeX: 

Last updated on 2018-23-06 at 11:23