Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases

While density functional theory (DFT) is often an accurate and efficient methodology for evaluating molecular properties such as energies and multipole moments, this approach often yields larger errors for response properties such as the dipole polarizability (α), which describes the tendency of a m...

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Publicat a:Sci Data
Autors principals: Yang, Yang, Lao, Ka Un, Wilkins, David M., Grisafi, Andrea, Ceriotti, Michele, DiStasio, Robert A.
Format: Artigo
Idioma:Inglês
Publicat: Nature Publishing Group UK 2019
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC6700155/
https://ncbi.nlm.nih.gov/pubmed/31427579
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41597-019-0157-8
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