Fig. 7From: An automated framework for NMR chemical shift calculations of small organic moleculesChemical shift prediction errors for different functional groups. a 13C NMR chemical shifts, b 1H NMR chemical shifts. All molecules are from the demonstration set and are calculated using the GIAO/B3LYP/cc-pVDZ//B3LYP/6-31G(d) level of theory in chloroformBack to article page