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.