Fig. 2: Relative differences between calculated J coupling constants in D- and L-alanine.
From: DFT calculations and theory do not support enantiospecificity in NMR J-coupling constants
a Data taken from ref. 2. Calculated values in (b) and (e) were obtained from the independent optimizations of the two enantiomers and highlight minor geometrical differences that arise due to the integration grid and finite convergence criteria while those in (c) and (f) are exactly mirror symmetric. In (c) and (f) some J coupling values for the enantiomers deviate by up to 30 μHz, likely due to the finite integration grid. In (d) are plotted the correlations between the calculated J coupling constants from this work and ref. 2. This plot highlights non-physical deviations for certain calculated J coupling constants.
