A homobinuclear Cu(II) complex has been carried out with density functional theory(DFT) calculations at ROB3LYP/LanL2DZ level . The stabilities of the complex, the energies of the molecular orbitals, the atomic net charges, the regularities of spin populations of electrons and the composition characteristics of some frontier molecular orbitals have been investigated. Some results obtained may be useful as theoretical references for synthesis of the complex and the molecular assembly analysis.
