Method and basis set analysis of oxorhenium(V) complexes for theoretical calculations

► ReOX3 and ReOX4-X-=NH2-;OH-;PH2-;SH-;Cl-;SeH- model systems investigated. ► PBE0 outperforms B3LYP in reproducing the MP2/ACPTZ results for the model complexes. ► PBE0/LTZ631** is reliable for computing the geometry of monooxorhenium(V) complexes. ► Selenium-containing complexes require a single-point energy calculation. ► Results compared with literature crystal structures.