QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules
Measurement(s) Chemical Properties • Physical Properties Technology Type(s) quantum chemistry computational method Factor Type(s) molecule Machine-accessible metadata file describing the reported data: https://doi.org/10.6084/m9.figshare.13424984
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Nature Publishing Group
2021-02-01
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Online Access: | https://doi.org/10.1038/s41597-021-00812-2 |
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doaj-111828365a2b4ecfba11572cfe12cdb62021-02-07T12:44:57ZengNature Publishing GroupScientific Data2052-44632021-02-018111110.1038/s41597-021-00812-2QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic moleculesJohannes Hoja0Leonardo Medrano Sandonas1Brian G. Ernst2Alvaro Vazquez-Mayagoitia3Robert A. DiStasio Jr.4Alexandre Tkatchenko5Department of Physics and Materials Science, University of LuxembourgDepartment of Physics and Materials Science, University of LuxembourgDepartment of Chemistry and Chemical Biology, Cornell UniversityComputational Science Division, Argonne National LaboratoryDepartment of Chemistry and Chemical Biology, Cornell UniversityDepartment of Physics and Materials Science, University of LuxembourgMeasurement(s) Chemical Properties • Physical Properties Technology Type(s) quantum chemistry computational method Factor Type(s) molecule Machine-accessible metadata file describing the reported data: https://doi.org/10.6084/m9.figshare.13424984https://doi.org/10.1038/s41597-021-00812-2 |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Johannes Hoja Leonardo Medrano Sandonas Brian G. Ernst Alvaro Vazquez-Mayagoitia Robert A. DiStasio Jr. Alexandre Tkatchenko |
spellingShingle |
Johannes Hoja Leonardo Medrano Sandonas Brian G. Ernst Alvaro Vazquez-Mayagoitia Robert A. DiStasio Jr. Alexandre Tkatchenko QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules Scientific Data |
author_facet |
Johannes Hoja Leonardo Medrano Sandonas Brian G. Ernst Alvaro Vazquez-Mayagoitia Robert A. DiStasio Jr. Alexandre Tkatchenko |
author_sort |
Johannes Hoja |
title |
QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules |
title_short |
QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules |
title_full |
QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules |
title_fullStr |
QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules |
title_full_unstemmed |
QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules |
title_sort |
qm7-x, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules |
publisher |
Nature Publishing Group |
series |
Scientific Data |
issn |
2052-4463 |
publishDate |
2021-02-01 |
description |
Measurement(s) Chemical Properties • Physical Properties Technology Type(s) quantum chemistry computational method Factor Type(s) molecule Machine-accessible metadata file describing the reported data: https://doi.org/10.6084/m9.figshare.13424984 |
url |
https://doi.org/10.1038/s41597-021-00812-2 |
work_keys_str_mv |
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