Dataset - B2FIND

Chemical Shifts in Molecular Solids by Machine Learning Datasets

We present a database of energy and NMR chemical shifts DFT calculations of 2500 crystal organic solids. The structures contain only H/C/N/O atoms and were subject to all-atoms...
Chemical Shifts in Molecular Solids by Machine Learning Datasets

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...

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2 datasets found