we optimized the structures at the ωB97X-D3BJ level of theory with an aug-cc-pVTZ basis set for all atoms except iodine. Iodine atoms were treated using the SK-MCDHF-RSC pseudo-potential for the inner 28 electrons, with the outer electrons treated with the augcc-pVTZ-PP basis set. This treatment is simply denoted aug-cc-pVTZ-PP hereon. In the benchmark we also use def2-QZVPP with the corresponding pseudopotential def2-ECP for the inner 28 electrons.