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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 ~...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2019
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| Materias: | |
| 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 |