2024-08-152024-08-152022-11-081660-3397https://hdl.handle.net/2133/27581NMR data prediction is increasingly important in structure elucidation. The impact of force field selection was assessed, along with geometry and energy cutoffs. Based on the conclusions, we propose a new approach named mix-J-DP4, which provides a remarkable increase in the confidence level of complex stereochemical assignments—100% in our molecular test set—with a very modest increment in computational cost.1-12enopenAccessStructural elucidationStereochemistryNuclear magnetic resonanceQuantum mechanical calculationsMolecular mechanics force fieldarticuloCuadrado, CristinaHernández Daranas, AntonioSarotti, Ariel MarceloUniversidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y FarmacéuticasAttribution 4.0 International