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QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules
We introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for ≈4.2 million equilibrium and non-equilibrium structures of small organic molecules with up to seven non-hydrogen (C, N, O, S, Cl) atoms. To span this fundamentally important region of chemical compound space (CCS), QM7-...
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| Publicado no: | Sci Data |
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| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Nature Publishing Group UK
2021
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7854709/ https://ncbi.nlm.nih.gov/pubmed/33531509 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41597-021-00812-2 |
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