For the final results we also carried out single-point energy corrections with ZORA-DLPNO-CCSD(T 0 ) which indicates a DLPNO-CCSD(T 0 ) calculation using the ZORA 46 scalar relativistic Hamiltonian, where implicitly, tight PNO settings were applied for all relevant calculations both in the benchmark and the final calculation if nothing else is specified. 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 simply be denoted as TZVPP. The quasiharmonic approximation was used in the treatment of vibrational frequencies below 100 cm -1 . In the benchmark study, we also used a DKH Hamiltonian. For this we used the DKH variants of the previously mentioned basis sets, also simply denoted TZVPP hereon.