In order to estimate the effect of the structure on the IE, we also computed IEs (with fc-CVS-EOM-IP-CCSD) for the structures optimized with ωB97X-D/6-31G* (the level at which the AIMD simulation was performed) and the TIP3P water structure. The respective IEs are 540.26 eV and 540.25 eV, respectively, which is close to 540.26 eV (for the ωB97X-D/aug-cc-pVTZ structure). Hence, small differences of water structures due to dif-ferent levels of theory used to simulate the bulk are not expected to affect the computed IEs. To compute bulk spectra, we considered several protocols designed to mitigate potential issues due to the description of waters on the boundary between the QM and MM parts.