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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File name | Size | Description |
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ShiftMLv1_datasets.zip
MD5md5:fffe034cbefd2286e4a121fbf8a10894
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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 |
README
MD5md5:8e561f98cbb6bcfb022c94baa7686740
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1.7 KiB | README file |
2019.0023/v2 (version v2) | Oct 22, 2019 | DOI10.24435/materialscloud:2019.0023/v2 |
2019.0023/v1 (version v1) [This version] | May 27, 2019 | DOI10.24435/materialscloud:2019.0023/v1 |