Vibrational Frequencies of Transition Metal Complexes

29 As discussed for the two complexes [V(CO)6] and Cr(CO)6 these constant shifts obtained for BP86 are just about the order of magnitude of anharmonic effects present in such compounds see Spears, 1997. 

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Berces, A., Ziegler, T. Application of Density Functional Theory to the Calculation of Force Fields and Vibrational Frequencies of Transition Metal Complexes. 182, 41-85 (1996). Bersier, J., see Bersier, P.M. 170, 113-228 (1994). 

Application of Density Functional Theory to the Calculation of Force Fields and Vibrational Frequencies of Transition Metal Complexes... 

The present paper summarises the findings of our studies of force fields and vibrational frequencies of transition metal complexes. We discuss transition-metal-carbonyl complexes and complexes with small aromatic rings as ligands in detail. Benzene has an important role in this investigation as a Ugand, as well as an excellent benchmark test molecule. Accordingly, we also review the findings of our benzene force field in this report. 

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