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The ab initio SCF calculations were carried out using the program HONDO [36]. The non-empirical effective core potentials (ECPs) of Hay and Wadt were used to describe the inner shells of Co, Ni, and Mo [37]. These ECPs are able to reproduce the results of ab initio all electron Hartree-Fock SCF calculations [37]. Mass-velocity and Darwin relativistic effects are incorporated into the ECP used for Mo [37]. The 4s, 4p and 3d atomic orbitals of Co and Ni were explicitly treated by a basis set of three s, two p, and five d primitive Gaussian-type orbitals [37] contracted to two s, one p and two d (3s3p5d/2s1p2d). A basis set obtained through a (3s3p4d/2s1p2d) contraction scheme was used to describe the 5s,5p and 4d atomic orbitals of Mo [38]. The charges and orbital populations reported in Table 1 were calculated through a Mulliken population analysis [39]. For each of the listed clusters, we examined the properties of several possible electronic states with different orbital occupancies and spin multiplicities. The values in Table 1 correspond to those observed for the ground state of each cluster.
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