Electron Spectroscopy for Chemical Analysis of Liquids
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Dataset pertaining to the article "Electron Spectroscopy for Chemical Analysis of Liquids", published in Chemical Science (https://doi.org/10.1039/D5SC09061J). The following files are provided: As-measured photoelectron spectra: RAW_SPECTRA.zip Data are sorted into two measurement campaigns (April 2024 and December 2024). File naming code: <COMPOUND>-<SPECTRAL_REGION>-<NUMBER_OF_REPEATED_MEASUREMENT> Computational input and output files. CALCULATIONS.zip Data are sorted into (i) calculations providing CHELPG charges, Mulliken charges, and orbital energies, and (ii) calculations providing Merz-Singh-Kollman charges. File naming code: <COMPOUND> Numeric representations (space-separated text files) of the traces shown in the article's Figures 1, 2, 5, and S1: FIGURE_TRACES.zip Version history:2: Raw experimental data, figure traces, and computational inputs and outputs uploaded.1: Initial upload Contact person for questions regarding this dataset: Lukas Tomanik, tomanikl@vscht.cz . If you use these data for your scientific work, we are curious to learn about it.
