Optimized Structures, relaxed PES scans and UV/Vis + GS-NEXAFS + TR-NEXAFS spectra of substituted thiophenols in the gas phase

The .zip archive contains raw data for a current manuscript. The files contain optimized structures of neutral/cationic/anionic 4-NTP and 4-HATs in the gas phase at the wB97X-D3/def2-TZVP (for anions also ma-def2-TZVP is given) level of theory, relaxed C-X PES scans of the anionic 4-HATs, static UV/Vis absorption spectra of 4-NTP with a variety of electronic structure methods, population diagrams from TSH dynamics simulations, GS-NEXAFS spectra of C1s and S2p for the 4-HATs and 4-NTP and the simulated TR-NEXAFS spectra of 4-NTP