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

<strong>Data type</strong>: Experimental spectroscopic measurements, computer simulation and analysis Files are with filename extensions: <strong>DSC</strong>, <strong>DAT</strong>, <strong>spc</strong>, <strong>par</strong>, <strong>m</strong>, <strong>f34</strong>,<strong> xyz</strong>, <strong>out</strong>, <strong>in</strong> Information on <strong>origin of the data</strong>: EPR spectroscopic measurements with filename extensions <strong>DSC</strong>, <strong>DTA</strong>,<strong> spc </strong>and<strong> par.</strong> EPR spectroscopic simulation and analyses with filename extension <strong>m</strong>. Periodic DFT computations with(out) filename extensions <strong>out</strong> and <strong>f34</strong> in ASCII format. Molecular cluster computations with filename extensions <strong>in</strong> and <strong>out</strong> in ASCII format. Geometry information of cluster models is stored in <strong>xyz</strong> files in ASCII format. X-band CW-EPR spectroscopic measurements were generated by EMX spectrometer equipped with SHQ cavity produced by Bruker. X-band Pulsed-EPR spectroscopic measurements were generated by ELEXYS 580 EPR spectrophotometer equipped with SHQ cavity and ER035 M NMR gaussmeter produced by Bruker. Periodic DFT computations were generated using distributed parallel version of CRYSTAL17 code. Molecular cluster computations were generated using the ORCA (v4.2.1 and v5.0.2) code. <strong>If the dataset includes multiple files that relate to each other:</strong> Files in <strong>PARACAT_WP3_20220713_01_CW</strong> folder includes X-band CW-EPR spectroscopic measurements; original data are in DTA/DSC and spc/par formats. Files in <strong>PARACAT_WP3_20220713_02_HYSCORE</strong> folder includes HYSCORE spectroscopic measurements; original data are in DTA/DSC formats. Files in <strong>PARACAT_WP3_20220713_03_ESE</strong> folder includes ESE spectroscopic measurements; original data are in DTA/DSC formats. Files in <strong>PARACAT_WP3_20220713_04_MATLAB</strong> folder includes computer simulations/analyses of the EPR measurements; data are in m formats. Files in <strong>PARACAT_WP3_20220713_05_MODELLING </strong>folder includes periodic and cluster quantum chemical computations inputs, outputs and geometries in ASCII format. <strong>Information on</strong>: specialized abbreviations: <strong>EPR</strong> – Electron Paramagnetic Resonance, <strong>CW</strong> – Continuous Wave EPR, <strong>ESE</strong> – Electron Spin Echo detected EPR, <strong>HYSCORE</strong> – HYperfine Sublevel CORrelation spectroscopy, <strong>DFT </strong>– Density Functional Theory, <strong>CCSD</strong> – Coupled Cluster Single Double, <strong>PBEXX</strong> – PBE functional with XX percentage of exact Hartree-Fock exchange, <strong>DSDBLYP</strong> – DSD-BLYP double-hybrid functional, <strong>B3LYP </strong>– B3LYP functional, <strong>DSDPBEP86</strong> – DSD-PBEP86 double-hybrid functional, <strong>CuOH </strong>– CuOH species in Chabazite, zeolite topology, <strong>CuCHA_X </strong>– name of the Copper-exchanged Chabazite sample, <strong>supercell</strong> – indicates the supercell periodic model, <strong>O₂act </strong>– activation of the Chabazite sample in O₂ atmosphere. definitions of variables: <strong>Magnetic field, Temperature.</strong> units of measurement: <strong>Gauss (G), K, degree (°), milliTesla (mT), Hartree (Ha), cm^-1 (ν), megahertz (MHz), nanometers (nm)</strong>. abbreviations: <strong>8mr </strong>is the Cu docking sites; <strong>4c </strong>and <strong>3c</strong> are the different coordination geometry; <strong>OHos</strong> and <strong>OHss</strong> indicate the orientation of –OH group (same side or opposite side with respect to the Al ion). <strong>all </strong>indicates the full periodic frequency calculation of the model. <strong>cluster </strong>indicates the geometry of the cluster model extracted from the relaxed periodic ones. Periodic DFT computations with filename extension <strong>.f34</strong> include structural/symmetry information of optimized structure. Periodic DFT computations without extension contain the input commands. Molecular cluster computations with filename extension <strong>.in</strong>/<strong>.out</strong>/<strong>.xyz</strong> are inputs, outputs, and structure of cluster models.