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B3LYP/6‐31G(d,p) PCM–DMSO 1H NMR chemical shift relative deviation from experimental data for A–B ring protons of a planar rutin molecule (a), rotated structures (b), and corresponding values for sugar moieties protons (c). AVE, MAE, RMSD and RMS with respect to experimental data for rotated rutin structures (d). All values are given in ppm. The best fit to experimental NMR data is highlighted.
