Data set pertaining to the article "Probing aqueous ions with non-local Auger relaxation" | Physical Chemistry Chemical Physics, 24, 8661-8671 (2022). doi: 10.1039/D2CP00227B. Files with extension .h5 are hdf5-files structured according to the NeXus standard v2022.06, see https://www.nexusformat.org/ https://fairmat-experimental.github.io/nexus-fairmat-proposal/50433d9039b3f33299bab338998acb5335cd8951/mpes-structure.html NeXus data files can be opened with any software capable of opening hdf5-files. The following viewers are adapted to the specifics of the NeXus data format: * nexpy (distributed with python) * https://h5web.panosc.eu/h5wasm (web-based NeXus viewer maintained by the European Photon and Neutron Open Science Cloud-consortium) In each NeXus file-entry, two types of spectra are shown: 1. Sweep-averaged spectra integrated over the non-dispersive coordinate of our detector ('data'). 2. As-measured data ('raw'). The following files are provided: Photoemission data pertaining to ICD measurements, and to 1s spectra shown in Supplementary Fig. S2 (Na, Al): ICD_data.na.h5 ICD_data.mg.h5 ICD_data.al.h5 Photon energy corrections are applied as explained in the article and Supplementary Material, kinetic energy correction is applied to the dataset 'data'. Calibration data: calibration_data.p04.h5 : Mostly photon energy calibration for ICD spectra. calibration_data.bessy.mg.h5 : Spectra measured at BESSY for MgCl2 Mg 1s binding energy calibration. calibration_data.bessy.al.h5 : Spectra measured at BESSY for AlCl3 Al 1s binding energy calibration. calibration_data.p04.add.h5 : Additional spectra for cross-checking binding energy calibration, measured at DESY P04. All calibration spectra are included as-measured. A binding energy axis, shown for some spectra, is derived as implied from the uncalibrated photon and kinetic energies.

Related funding organizations and grants: MaxWater initiative of the Max-Planck-Gesellschaft; Czech Science Foundation, project number 21-26601X (EXPRO project); European Structural and Investment Funds, OP RDE-funded project 'CHEMFELLS III' (CZ.02.2.69/0.0/0.0/19_074/0014006); Swedish Research Council (VR), projects VR 2017-04162 and 2018-00740; Helmholtz Association through the Center for Free-Electron Laser Science at DESY.