The unit cell of MIL-127 consists of more than 400 atoms. However, in the context of propylene oligomerization, the focus lies on the trimetallic MOF node with the missing linker. Thus, our computational investigation of the oligomerization process considered the trimetallic MOF node with a missing linker. Furthermore, previous studies have demonstrated that substituting the formate group with the benzoate group yields optimal results while reducing computational expenses. Consequently, we also incorporated truncated models with the formate group as linkers into our studies. The positions of the carbon atoms of the formate group are frozen to mimic the constrained environment of the MOF.