Supplementary Material
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posted on 2025-06-30, 04:06 authored by Linda Oberti, Lorenzo Avaldi, Paola Bolognesi, Matteo Bonanomi, Rocio Borrego-Varillas, Carlo Callegari, Laura Carlini, Jacopo Chiarinelli, Elias Ciekalski, Marcello Coreno, Michele Devetta, Michele Di Fraia, Marco Garavelli, Mary Goffe, Cesare Grazioli, Francesco Montorsi, Kevin Prince, Robert Richter, Francesco Segatta, Sven Waldmannstetter, Giulio Cerullo, Henry Dube, Oksana Plekan, Davide Faccialà, Caterina Vozzi, Artur NenovDetails on the data anal-
ysis, IR spectra to assess the integrity of the samples, details
on the simulation protocol, figures of the full active spaces
used in the RASSCF/RASPT2 calculations of the carbon, oxy-
gen and sulfur valence, core-excited and core-ionized states,
Tables comparing core binding energies with relaxed and non-
relaxed molecular orbitals, XPS spectra of the thiocarbonyl
HTI derivative, mesomeric structure of HTI-OMe, details on
the simulation of the higher energy window (> 286 eV) in the
NEXAFS spectra at the K-edge of the carbon
