Thioformyl chloride dimer: An excellent model system for the assessment of new computational methods

Eleven configurations of the thioformyl chloride dimer are bound by hydrogen bond, stacking interaction, halogen bond and chalcogen bond, respectively, which makes this small dimer an excellent model system for the assessment of new computational methods. Using the CCSD(T)/CBS interaction energies as a benchmark, we test several newly developed functionals for the 11 configurations of the thioformyl chloride dimer. It is found that the performance of the thioformyl chloride dimer for the assessment of newly developed functionals is better than that of the benzene dimer, and also than that of the formic acid tetramer.