1. NMR spectroscopy: quantum-chemical calculations
2. see for examplehttp://www.perkinelmer.co.uk/Product/chemoffice‐professional‐chemofficepro
3. http://www.acdlabs.com/products/adh/nmr/nmr_pred/
4. http://mestrelab.com/software/mnova/nmrpredict‐desktop/