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tmQM Dataset—Quantum Geometries and Properties of 86k Transition Metal Complexes
[Image: see text] We report the transition metal quantum mechanics (tmQM) data set, which contains the geometries and properties of a large transition metal–organic compound space. tmQM comprises 86,665 mononuclear complexes extracted from the Cambridge Structural Database, including Werner, bioinor...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7768608/ https://www.ncbi.nlm.nih.gov/pubmed/33166143 http://dx.doi.org/10.1021/acs.jcim.0c01041 |