Publication date: May 27, 2019
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 geometry optimisation. Calculations were carried out using Quantum Espresso and GIPAW.
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|106.6 MiB||Outputs of energy and NMR chemical shifts calculation of 2500 Quantum Espresso relaxed crystal structures of organic solids containing|
|1.7 KiB||README file|