Density functional study of 3d-metal monoborides

Bond distances, vibrational frequencies, electron affinities, ionization potentials and dissociation energies of the title molecules in neutral, positively and negatively charged ions were studied by use of density functional method B3LYP. The calculated results were compared with previous theoretical studies. Ground states for each molecule were assigned. It was found that for some molecules, low-lying state, in which the energy is much close to the ground state, was obtained. In this case, further studies both experimentally and theoretically are necessary in order to find the true global minimum.