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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...
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| Vydáno v: | J Chem Inf Model |
|---|---|
| Hlavní autoři: | , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
American Chemical
Society
2020
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| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7768608/ https://ncbi.nlm.nih.gov/pubmed/33166143 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.0c01041 |
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