2026-07-23T19:30:50Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:137 2019-05-27T00:00:00Z community-mcarchive openaire_data

Paruzzo, Federico Hofstetter, Albert Musil, Félix Ceriotti, Michele Emsley, Lyndon De, Sandip Paruzzo, Federico Hofstetter, Albert Musil, Félix Ceriotti, Michele Emsley, Lyndon De, Sandip 2019-05-27 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. application/zip application/octet-stream text/markdown https://doi.org/10.24435/materialscloud:2019.0023/v1 oai:materialscloud.org:137 mcid:2019.0023/v1 eng Materials Cloud https://doi.org/10.1038/s41467-018-06972-x https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:ca-t7 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode MARVEL NMR Quantum Espresso GIPAW Energy Calculations Organic Solids Chemical Shifts Chemical Shifts in Molecular Solids by Machine Learning Datasets info:eu-repo/semantics/other