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

Johannes Hoja; Leonardo Medrano Sandonas; Brian G. Ernst; Alvaro Vazquez-Mayagoitia; Robert A. DiStasio Jr.; Alexandre Tkatchenko

doi:10.1038/s41597-021-00812-2

Scientific Data (Feb 2021)

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

Johannes Hoja,
Leonardo Medrano Sandonas,
Brian G. Ernst,
Alvaro Vazquez-Mayagoitia,
Robert A. DiStasio Jr.,
Alexandre Tkatchenko

Affiliations

Johannes Hoja: Department of Physics and Materials Science, University of Luxembourg
Leonardo Medrano Sandonas: Department of Physics and Materials Science, University of Luxembourg
Brian G. Ernst: Department of Chemistry and Chemical Biology, Cornell University
Alvaro Vazquez-Mayagoitia: Computational Science Division, Argonne National Laboratory
Robert A. DiStasio Jr.: Department of Chemistry and Chemical Biology, Cornell University
Alexandre Tkatchenko: Department of Physics and Materials Science, University of Luxembourg

DOI: https://doi.org/10.1038/s41597-021-00812-2
Journal volume & issue: Vol. 8, no. 1
pp. 1 – 11

Abstract

Read online

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

Published in Scientific Data

ISSN: 2052-4463 (Online)
Publisher: Nature Portfolio
Country of publisher: United Kingdom
LCC subjects: Science
Website: https://www.nature.com/sdata/

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