Accurate ab initio thermochemistry of the Groups 10–12 difluorides, dichlorides, oxides and sulfides

Literature-available experimental and theoretical total atomization energies and enthalpies of formation (at 0 and 298 K) of the Groups 10–12 transition metal difluorides, dichlorides, oxides and sulfides are systematically compared with their CCSD(T)/CBS counterparts calculated in the present study. The species, for which the best agreement between various experimental and/or theoretical values was found, NiF2, NiCl2, NiO, NiS, CuF2, CuO, CuS, ZnF2, ZnCl2, ZnO, ZnS, PdCl2, PdO, AgO, AgS, CdF2, CdCl2 are recommended to be used as reference compounds in the reaction-based approaches to predict gas-phase thermochemical properties of the larger transition metal complexes. Additional experimental measurements are suggested for CuCl2, ZnS, PdF2, AgF2, AgCl2, CdO, CdS, PdS exhibiting the largest discrepancies in their earlier reported thermochemical characteristics and/or with our theoretical predictions.