17O hyperfine spectroscopy in surface chemistry and catalysis

<strong>Data type</strong>: Experimental spectroscopic measurements, Computer Simulation and Analysis Files are with filename extensions: <strong>DSC</strong>, <strong>DTA</strong>, <strong>m</strong>, <strong>opj</strong>, <strong>out</strong>, and <strong>f34</strong>. Information on <strong>origin of the data</strong>: EPR spectroscopic measurements with filename extensions <strong>DSC</strong> and <strong>DTA</strong> EPR spectroscopic simulation and analyses with filename extension<strong> m</strong> cwEPR spectroscopic spectra with simulations with filename extension <strong>opj</strong> Periodic DFT computations with(out) filename extensions <strong>out </strong>and <strong>f34 </strong>in ASCII format Molecular cluster DFT computations with filename extensions <strong>in</strong> and <strong>out</strong> in ASCII format Are the data <strong>generated</strong> (e.g. by a machine) or <strong>collected</strong> (e.g. by means of a survey)? X-band CW-EPR spectroscopic measurements were generated by EMX spectrometer equipped with SHQ cavity produced by Bruker. Q-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 DFT computations were generated using the ORCA (v5.0.2) code. <strong>If the dataset includes multiple files that relate to each other:</strong> Files in <strong>PARACAT_WP4_20230309_01_ORCA</strong> folder includes molecular cluster DFT computation inputs and outputs in ASCII format. Files in <strong>PARACAT_WP4_20230309_02_CRYSTAL</strong> folder includes periodic DFT computation inputs and outputs in ASCII format. Files in <strong>PARACAT_WP4_20230309_03_CW </strong>folder includes CW-EPR spectroscopic measurements and computer simulations/analyses, original data are in DTA/DSC formats; simulations in m format; and results plotted in opj format. Files in <strong>PARACAT_WP4_20230309_04_Pulse</strong> folder includes subfolders of VO/ZSM-5 and Zn/ZSM-5 that contain Pulsed-EPR spectroscopic measurements and computer simulations/analyses, original data are in DTA/DSC formats; files in m format were used to process the data. <strong>Information on</strong>: specialized abbreviations: <strong>EPR</strong> – Electron Paramagnetic Resonance, <strong>CW</strong> – Continuous Wave EPR, <strong>HYSCORE </strong>– HYperfine Sublevel CORrelation spectroscopy, <strong>ENDOR</strong> – Electron Nuclear DOuble Resonance, <strong>DFT</strong> – Density Functional Theory definitions of variables: <strong>Magnetic field, Temperature</strong> units of measurement: <strong>Gauss (G), K</strong>