Correction: Simple, accurate, adjustable-parameter-free prediction of NMR shifts for molecules in solution

Abstract

Correction for ‘Simple, accurate, adjustable-parameter-free prediction of NMR shifts for molecules in solution’ by Emlyn M. Hoyt et al., Phys. Chem. Chem. Phys., 2023, 25, 9952–9957, https://doi.org/10.1039/D3CP00721A.

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Eqn (2) and (3) were displayed incorrectly. The correct equations are shown here:

Additionally, the y-axis labels in Fig. 1 were shown incorrectly. The correct figure is shown herein.

Fig. 1 Computed (B3LYP/pcS-2) shieldings vs. experimental shifts for ¹H (top) and ¹³C (bottom) nuclei. Shieldings were computed (left) in the gas phase, (middle) applying a continuum solvation model at the gas phase optimized geometry, and (right) with a continuum solvation model applied throughout. Data points corresponding to ¹³C nuclei adjacent to sulfur or chlorine atoms are shaded grey.

The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.

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