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QM-symex, update of the QM-sym database with excited state information for 173 kilo molecules

In the research field of material science, quantum chemistry database plays an indispensable role in determining the structure and properties of new material molecules and in deep learning in this field. A new quantum chemistry database, the QM-sym, has been set up in our previous work. The QM-sym i...

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Detalhes bibliográficos
Publicado no:Sci Data
Main Authors: Liang, Jiechun, Ye, Shuqian, Dai, Tianshu, Zha, Ziyue, Gao, Yuechen, Zhu, Xi
Formato: Artigo
Idioma:Inglês
Publicado em: Nature Publishing Group UK 2020
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7675965/
https://ncbi.nlm.nih.gov/pubmed/33208742
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41597-020-00746-1
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