Thumb Rules for Spectral Data Handling and Prediction

10 Thumb Rules for Spectral Data Handling and Prediction 

7 Predictive Methods for Organic Spectral Data Simulation 

Recheck and make sure the experimental values of the NMR parameters viz. chemical shifts, shielding tensors, coupling constants, etc. used in modelhng studies are correct 

Place special emphasis on the spectra-recording method while using values from a database 

In case of ab initio and density function-based modelling, first perform geometry optimization of the compound and then calculate parameters of that geometry. The right combination of theory levels is important. Preferably use the GIAO method as it is less sensitive to the basis set used [81] 

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