Benchmark calculations of density functionals for organothiol adsorption on gold surfaces

► We compare different density functionals for usage with MeS/Au systems. ► We conduct calculations on MeS/Au systems modeled as periodic slabs. ► We conduct DFT, coupled cluster and MRMP2 calculations on MeS/Au clusters. ► Different density functionals provide different potential surfaces and site stability predictions. ► PBE, PW91, M06 and TPSSh yield results best matching the references.