Check out our new GUI tutorial on NMR chemical shifts and spin-spin coupling constants!
Splittings due to the spin-spin couplings can now be displayed and regions of chemical equivalency, e.g. as in freely rotating methyl groups, automatically identified. A one-to-one comparison to experiment is straightforward: Just import any external spectroscopic data directly into the ADFspectra module.
- Analyzing orbital contributions to chemical shifts with NBO
- Check the Tutorial on relativistic NMR calculations
- The webpage of ADF-developer Jochen Autschbach contains an enlightening NMR tutorial on benzene substituent effects.
- What settings are recommended for NMR calculations? (FAQ entry)
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