Search Results for author: Leonardo Medrano Sandonas

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

no code implementations26 Jun 2020 Johannes Hoja, Leonardo Medrano Sandonas, Brian G. Ernst, Alvaro Vazquez-Mayagoitia, Robert A. DiStasio Jr., Alexandre Tkatchenko

We introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for $\approx$ 4. 2 M equilibrium and non-equilibrium structures of small organic molecules with up to seven non-hydrogen (C, N, O, S, Cl) atoms.

Chemical Physics

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