Supporting Information for: "Ground State Quantum Chemistry, Excited State Dynamics and Time-Resolved X-Ray Absorption Spectroscopy of Substituted Thiophenols"
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https://aip.figshare.com/articles/dataset/Supporting_Information_for_Ground_State_Quantum_Chemistry_Excited_State_Dynamics_and_Time-Resolved_X-Ray_Absorption_Spectroscopy_of_Substituted_Thiophenols_/30351670/1
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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.
提供机构：
AIP Publishing
创建时间：
2025-11-03
