The solvation shell probed by resonant intermolecular Coulombic decay - data

Dataset pertaining to the article "The solvation shell probed by resonant intermolecular Coulombic decay", accepted for publication in Nature Communications. Here, we show how a resonant variant of intermolecular Coulombic decay can be used to selectively infer information on the electronic structure of solvent shell molecules around a metal ion in aqueous solution. Experiments were done using a liquid microjet.

Files with extension .nxs are hdf5-files structured according to the NeXus standard v2022.07, seehttps://www.nexusformat.org/https://fairmat-experimental.github.io/nexus-fairmat-proposal/50433d9039b3f33299bab338998acb5335cd8951/mpes-structure.htmlNeXus 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').2. As-measured data ('raw').

Files with extension .txt are tab-separated ascii-files. Files with exension .zip are zipped archives of several .txt-files.

The following files are provided:

Photoemission data pertaining to all figures in the article's main text and supplementary information, including all relevant metadata:CaICD_dataset.nxs

Numeric representations of the traces shown in the article's and supplementary information's figures, one zipped archive per figure:FigN.zip

Version history1: initial upload

Contact persons for questions regarding this data set: Rémi Dupuy, [e-mail]; Uwe Hergenhahn, [e-mail]. If you use these data for your scientific work we are curious to learn about it.