For the final results, we also calculated single-point energy corrections on the five lowest free energy structures at the ωB97X-D3BJ/aug-cc-pVTZ-PP level with ZORA-DLPNO-CCSD(T 0 ). ZORA-DLPNO-CCSD(T 0 ) means a DLPNO-CCSD(T 0 ) calculation using the ZORA 47 scalar relativistic Hamiltonian, where implicitly, tight PNO settings were applied for all relevant calculations. This was carried out using the ma-ZORA-def2-TZVPP basis set for all non-iodine atoms and with the SARC-ZORA-TZVPP for iodine, which will be denoted TZVPP. The quasi-harmonic approximation was used in the treatment of vibrational frequencies below 100 cm -1 .