Experimental Section.

The DFT calculations reported in this work are based on the ADF package (Amsterdam Density Functional).[4] The program is caracterized by the use of a density fitting procedure to obtain accurate Coulomb and Exchange potentials, by an accurate and efficient numerical integration of the effective one-electron hamiltonian matrix elements and by the use of frozen core orbitals. The molecular orbitals were expanded in an uncontracted triple-zeta STO basis set for all elements. Polarization functions were added except for iridium.

For geometry optimizations a local spin density aproximation (LSDA) together with the Vosko-Wilk-Nusair [6] parametrization for correlation was used. A Non-Local gradient correction was introduced after the SCF cycles to compute a posteriori a correction to the energy.

All energy calculations were performed with the Non-Local PW91 [7] corrections.

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