Supporting Information for: "Ground State Quantum Chemistry, Excited State Dynamics and Time-Resolved X-Ray Absorption Spectroscopy of Substituted Thiophenols"

The supplementary material contains additional visualized geometries, further IP/EA values and C-X bond lengths of the neutral/anionic 4-HATs, UV/Vis spectra of the 4- HATs, NTO comparison plots for 4-NTP, ADC(2) basis set testing, a spectral comparison of TD-/TDA-DFT, a tabular overview of the excited states included in the TSH dynamics and averaged UV/Vis spectra, numbers for hopping events of the trajectory ensembles, TSH dynamics results for 4-NSeP, excited state PES for 4-NTP and basis set/functional testing for DFT-TP/∆-KS.