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

We introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for ≈4.2 million equilibrium and non-equilibrium structures of small organic molecules with up to seven non-hydrogen (C, N, O, S, Cl) atoms. To span this fundamentally important region of chemical compound space (CCS), QM7-...

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Detalles Bibliográficos
Autores principales:	Hoja, Johannes, Medrano Sandonas, Leonardo, Ernst, Brian G., Vazquez-Mayagoitia, Alvaro, DiStasio Jr., Robert A., Tkatchenko, Alexandre
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2021
Materias:	Data Descriptor
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7854709/ https://www.ncbi.nlm.nih.gov/pubmed/33531509 http://dx.doi.org/10.1038/s41597-021-00812-2

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