Radiation damage hot spots formed by two-step electron transfer mediated decay of solvated ions - data

Data set pertaining to the manuscript "Radiation damage hot spots formed by two-step electron transfer mediated decay of solvated ions", accepted for publication in Nature Chemistry. Files with extension .h5 are hdf5-files structured according to the NeXus standard v2022.07, 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-structured 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') if applicable. 2. As-measured data ('raw'). Files with extension .csv are comma-separated ascii-files, designed to be opened with a spreadsheet programme. The following files are provided: Photoemission data pertaining to ETMD measurements: alcl3-K-etmd.h5 (ETMD after Al K-shell photoionization) alcl3-L23-etmd.h5 (ETMD after Al L-shell photoionization) Calculated energies of the ETMD final states after 1s ionization. The energies were calculated at the CAS-CI/cc-pVDZ level. The states were shifted so that the lowest-energy state corresponds to the LC-ωPBE/aug-cc-pVTZ and aug-cc-pCVTZ value obtained in a polarizable continuum: Dataset_ETMD_after_1s_ionization.csv Dataset_ETMD_after_2p_ionization.csv Geometrical coordinates of the clusters that were used for energy calculation: clusters.dat clusters_small.dat Version history: v2 - cluster coordinates added, all other data unchanged. v1 - initial upload.Related funding organizations and grants: Czech Science Foundation via 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) via MCSA-IF proposal; Swedish Research Council (VR) via project VR 2017-04162; the MaxWater initiative of the Max-Planck-Gesellschaft; Swedish Research Council via Grant 2018-00740; and the Helmholtz Association through the Center for Free-Electron Laser Science at DESY