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2CuLi dimer) because of the presence of lithium cation which neutralizes the charge. HOMO energy at the B3LYP/631A//B3LYP level is positive (+0.33 eV). Discussions on the physical problem for the positive HOMO energy of anionic system see: J.M. Galbraith, H.F. Schaefer III, J. Chem. Phys. 105 (1996) 862.
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