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...

Descripción completa

Detalles Bibliográficos
Autores principales: Stuke, Annika, Kunkel, Christian, Golze, Dorothea, Todorović, Milica, Margraf, Johannes T., Reuter, Karsten, Rinke, Patrick, Oberhofer, Harald
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2020
Materias:
Data Descriptor
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7029047/
https://www.ncbi.nlm.nih.gov/pubmed/32071311
http://dx.doi.org/10.1038/s41597-020-0385-y

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7029047/
https://www.ncbi.nlm.nih.gov/pubmed/32071311
http://dx.doi.org/10.1038/s41597-020-0385-y

Ejemplares similares