Published March 13, 2023
| Version 1
Dataset
Open
17O hyperfine spectroscopy in surface chemistry and catalysis
- 1. Department of Chemistry, NIS Centre and INSTM, University of Turin, Italy
- 2. Felix Bloch Institute for Solid State Physics, Universität Leipzig, Linnéstr. 5, 04103 Leipzig, Germany
Description
- 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
Notes
Files
Zenodo_PARACAT_WP4_20230309.zip
Files
(6.9 MB)
Name | Size | Download all |
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md5:87e45102bea5e8ab10eb8a275f10f669
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.jmro.2023.100101 (DOI)