Advances in correlation between experimental and DFT/GIAO computed 13C NMR chemical shifts: A theoretical study on pentacyclic terpenoids (fernenes)

Our results indicate that the inclusion of a scaling factor allow to obtain an excellent correlation between δcalc and δexp. Also, the inclusion of asymmetry improves this correlation. In addition, taking into account the different conformations and the solvent effects a slight enhancement was obtained in this case.