Atomic structures and orbital energies of 61,489 crystal-forming organic molecules

Data science and machine learning in materials science require large datasets of technologically relevant molecules or materials. Currently, publicly available molecular datasets with realistic molecular geometries and spectral properties are rare. We here supply a diverse benchmark spectroscopy dat...

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Shranjeno v:
Bibliografske podrobnosti
izdano v:Sci Data
Main Authors: Stuke, Annika, Kunkel, Christian, Golze, Dorothea, Todorović, Milica, Margraf, Johannes T., Reuter, Karsten, Rinke, Patrick, Oberhofer, Harald
Format: Artigo
Jezik:Inglês
Izdano: Nature Publishing Group UK 2020
Teme:
Data Descriptor
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC7029047/
https://ncbi.nlm.nih.gov/pubmed/32071311
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41597-020-0385-y
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