Data for the characterization of diarylethene-based photoswitches with core and valence photoabsorption and photoemission spectroscopies

The data set contains experimental and computational raw data for the PES and the NEXAFS and XPS spectra at the K-edge of carbon, as well as at the L23 edge of sulfur of two systems – BTF6 and PTF6 – presented and discussed in the paper “Characterization of the diarylethene photoswitches with core and valence photoabsorption and photoemission spectroscopies”, published in the Journal of Chemical Physics 10.1063/5.0323110. The experimental data contains raw spectra as well as polished spectra with the background subtracted. The computational data contains input and output files of the electronic structure calculations of the valence, valence-ionized, core-ionized and core-excited manifolds of the two samples.