Data for the characterization of the hemithioindigo photoswitch and its derivatives with X-ray photoabsorption and photoemission spectroscopies

The data set contains experimental and computational raw data of the near-edge x-ray absorption fine structure (NEXAFS) and x-ray photoemission spectra (XPS) at the K-edges of carbon and oxygen, as well as at the L23 edge of sulfur of three systems – HTI-H (Hemithioindigo–hemistilbene), HTI-OMe and HTI-SMe (bearing a methoxy group (OMe) and a thiomethyl group (SMe), respectively) – presented and discussed in the paper “Characterization of the hemithioindigo photoswitches and its derivatives with X-ray photoabsorption and photoemission spectroscopies”, published in JCP, 162, 244202 (2025), doi: 10.1063/5.0271164. 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, core-ionized and core-excited manifolds of the three samples.