Density functional theory energy characterization

Espelid and B0rve [100] have recently explored the structure, stabihty, and vibrational properties of carbonyls formed at low-valent chromiiun boimd to sibca by means of simple cluster models and density functional theory (DFT) [101]. These models, although reasonable, do not take into consideration the structural situations discussed before but they are a useful basis for discussion. They foimd that the pseudo-tetrahedral mononuclear Cr(II) site is characterized by the highest coordination energy toward CO. 

The first point worth mentioning is that, though open to further developments, density functional theory provides us hie et nunc with simple, direct and quantitative tools allowing the theoretical study of elementary processes involving biomolecular systems. Due to the reliability of results, the computational speed, and the availability of analytical first and second derivatives (both in vacuo and in solution) this approach allows the characterization of the most significant parts of complex potential energy surfaces. Furthermore, its single determinant nature makes the description clear and easily interpretable. 

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