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Journal of Chemical Physics, Vol.108, No.1, 1-3, 1998
NiH2 has a singlet ground state
Contrary to previous ab initio and semi-empirical studies, density functional theory and high level ab initio calculations predict that the ground state of NiH2 is a bent singlet state. The linear triplet (3) Delta(g) state, predicted as the ground state by all previous calculations, is found a few kcal/mol higher.