Energy refinement and analysis of structures in the QM9 database via a highly accurate quantum chemical method

A wide variety of data-driven approaches have been introduced in the field of quantum chemistry. To extend the applicable range and improve the prediction power of those approaches, highly accurate quantum chemical benchmarks that cover extremely large chemical spaces are required. Here, we report ~...

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Detalles Bibliográficos
Autores principales: Kim, Hyungjun, Park, Ji Young, Choi, Sunghwan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2019
Materias:
Data Descriptor
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6610095/
https://www.ncbi.nlm.nih.gov/pubmed/31270326
http://dx.doi.org/10.1038/s41597-019-0121-7

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6610095/
https://www.ncbi.nlm.nih.gov/pubmed/31270326
http://dx.doi.org/10.1038/s41597-019-0121-7

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