17O hyperfine spectroscopy in surface chemistry and catalysis

Data type: Experimental spectroscopic measurements, Computer Simulation and Analysis

Files are with filename extensions: DSC, DTA, m, opj, out, and f34.

Information on origin of the data:

EPR spectroscopic measurements with filename extensions DSC and DTA

EPR spectroscopic simulation and analyses with filename extension m

cwEPR spectroscopic spectra with simulations with filename extension opj

Periodic DFT computations with(out) filename extensions out and f34 in ASCII format

Molecular cluster DFT computations with filename extensions in and out in ASCII format

Are the data generated (e.g. by a machine) or collected (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.

If the dataset includes multiple files that relate to each other:

Files in PARACAT_WP4_20230309_01_ORCA folder includes molecular cluster DFT computation inputs and outputs in ASCII format.

Files in PARACAT_WP4_20230309_02_CRYSTAL folder includes periodic DFT computation inputs and outputs in ASCII format.

Files in PARACAT_WP4_20230309_03_CW 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 PARACAT_WP4_20230309_04_Pulse 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.

Information on:

specialized abbreviations: EPR – Electron Paramagnetic Resonance, CW – Continuous Wave EPR, HYSCORE – HYperfine Sublevel CORrelation spectroscopy, ENDOR – Electron Nuclear DOuble Resonance, DFT – Density Functional Theory

definitions of variables: Magnetic field, Temperature

units of measurement: Gauss (G), K