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.