Comment on ‘Thioformyl chloride dimer: An excellent model system for the assessment of new computational methods’ [Comput. Theoret. Chem. 983 (2012) 83–87]

Modern dispersion corrected density functional theory (DFT-D3) can reproduce accurate wave function based results (est. CCSD (T)/CBS) for the non-covalent interactions of different conformers of the thioformyl chloride dimer. The failure of B2-PLYP-D reported in the original publication can be attributed to an insufficient description of third-row elements in the older versions of DFT-D, which also holds to some degree for the electronic part of B97-D. This, as well as the flatness of the potential energy surface of the studied complexes, is the main reason for the reported failure of the two methods.