Balcells et al., 2020 - Google Patents

tmQM dataset—quantum geometries and properties of 86k transition metal complexes

Balcells et al., 2020

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Document ID
6486997326117892300
Author
Balcells D
Skjelstad B
Publication year
Publication venue
Journal of chemical information and modeling

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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 …
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    • G—PHYSICS
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