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The paper presents a computational protocol for predicting 1H NMR chemical shifts and spin-spin coupling constants of organic molecules using DFT methods. It emphasizes the importance of accurately calculating the Fermi-contact term for reliable NMR spectrum simulations, particularly for complex spin systems. The study demonstrates good agreement between calculated and experimental spectra for various organic compounds, highlighting the effectiveness of DFT in NMR spectroscopy.

Author

Muhammad Saalim

Language

EN