The Structure of Monomeric Hydroxo-CuII Species in Cu-CHA. A Quantitative Assessment.

 Periodic DFT output files (.out) and molecular cluster geometry information (.xyz) data can be also visualized with Moldraw. The software is freely available at the link https://www.moldraw.unito.it/userfiles/download_vero.htm.  Files with extension .m are Matlab input files. Matlab license can be acquired at the link https://it.mathworks.com/downloads/web_downloads/