Chemical Shifts in Molecular Solids by Machine Learning Datasets
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资源简介：
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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Materials Cloud创建时间：
2019-10-22
