17O hyperfine spectroscopy in surface chemistry and catalysis ...

• Main Authors: Liao, Yu-Kai, Bruzzese, Paolo Cleto, Salvadori, Enrico, Chiesa, Mario
• Format: Dataset
• Language: English
• Published: Zenodo 2023
• Subjects: 17O, hyperfine spectroscopy, HYSCORE, ENDOR, Transition metal ions; Orca
• Online Access: https://dx.doi.org/10.5281/zenodo.7728876; https://zenodo.org/record/7728876

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 ... :  The DSC/DTA files can be opened on proprietary EPR softwares from Bruker or MatLab (version R2022a used by the authors) with EasySpin toolbox (version 6.0.0-dev.48 used by the authors)  The simulation/analysis of EPR measurements can be opened and run on MatLab (version R2020a used by the authors) with EasySpin toolbox (version 6.0.0-dev.48 used by the authors)  All the other files are in ASCII format and can be open with any text editing software. Input files of periodic and molecular cluster DFT computations run on CRYSTAL and ORCA. 1. MatLab can be purchased/downloaded from: https://www.mathworks.com/products/matlab.html 2. EasySpin toolbox can be downloaded from: https://easyspin.org/ 3. CRYSTAL can be purchased/download from: https://www.crystal.unito.it/how-to-get-a-copy.php 4. ORCA can be downloaded from https://orcaforum.kofo.mpg.de/app.php/portal 5. Origin/OriginPro/Origin Viewer can be purchased/downloaded from: https://www.originlab.com/ ...