Chemical Shifts in Molecular Solids by Machine Learning Datasets

Michele Ceriotti, Lyndon Emsley, Federico Paruzzo, Albert Hofstetter, Félix Musil, Sandip De, Edgar A. Engel & Andrea Anelli
We present a database of energy and NMR chemical shifts DFT calculations of 4150 crystal organic solids. The structures contain only H/C/N/O/S atoms and were subject to all-atoms geometry optimisation. Calculations were carried out using Quantum Espresso and GIPAW.
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