Regression formulae for ab initio and density functional calculated chemical shifts

J Mol Model. 2005 Jun;11(3):175-85. doi: 10.1007/s00894-004-0223-8. Epub 2005 Mar 24.

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.

MeSH terms

  • Carbon Isotopes
  • Linear Models
  • Magnetic Resonance Spectroscopy / methods*
  • Magnetic Resonance Spectroscopy / statistics & numerical data*
  • Models, Molecular*
  • Organic Chemicals / chemistry
  • Protons

Substances

  • Carbon Isotopes
  • Organic Chemicals
  • Protons