Theoretical studies of the M-CO bond lengths and first dissociation energies of the transition metal hexacarbonyls Cr(CO)₆, Mo(CO) ₆ and W(CO)₆

Quantum mechanical ab initio calculations at the CCSD(T) level of theory using MP2 optimized geometries and effective core potentials for the metals predict M-CO bond lengths and first dissociation energies which are in excellent agreement with experimental results obtained from gas phase experiments for Mo(CO)₆ and W(CO)₆.