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Determine oxidation state

1. Select an oxidation state prediction model.

Determination of both positive and zero or negative oxidation states of metal atoms in an arbitrary environment (metals and non-metals) in the structures of coordination and ionic compounds.

Determination of the degree of oxidation of metal atoms in a purely oxygen valence environment in the structures of coordination and ionic compounds.

Determination of positive oxidation states of metal atoms in a valence environment of non-metal atoms of the second period of the periodic table in the structures of coordination and ionic compounds.

2. Upload CIF file and get oxidation states for all metal atoms in any environment.







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Choose the working ion
 
 

The oxidation state of a metal atom is determined based on the position of the atom in the Periodic
Table and geometrical descriptors of the atomic Voronoi polyhedron.

 
 
Cite this: Journal of Chemical Information and Modeling, 62, 10, 2332–2340 

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