QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules

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

Bibliographic Details
Main Authors: Johannes Hoja, Leonardo Medrano Sandonas, Brian G. Ernst, Alvaro Vazquez-Mayagoitia, Robert A. DiStasio Jr., Alexandre Tkatchenko
Format: Article
Language:English
Published: Nature Publishing Group 2021-02-01
Series:Scientific Data
Online Access:https://doi.org/10.1038/s41597-021-00812-2
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spelling 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
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