Application to Some Carbonyl Complexes

In a recent study [22], we have investigated the performance of gradient-corrected density functionals for properties of transition-metal carbonyls. Because of their apparent simplicity as model systems important to catalysis, and the actual difficulty in single determinant treatments, transition metal complexes have been an area of interest in theoretical chemistry for a long time. 

One of the main shortcomings of local density functionals successfully addressed by the gradient dependent functionals is the overestimate of the binding energy. Bond length is predicted rather well with DFT methods, with a tendency to underestimate the weaker bonds. 

Values in parentheses refer to a Ni d9sl atomic configuration 

Frequencies in cm experimentally deduced harmonic frequencies in parentheses 

Frequencies in cm experimentally deduced harmonic frequencies in parentheses a) Reference [110] 

---