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Geometry optimizations of Ge n Cl − and Ge n Cl (n=1–6) clusters are performed at the (U)B3LYP/6-31++G(d,p) level. Subsequently, electronic and bonding features of the resulting equilibrium structures are systematically calculated and discussed. The emphasis of this study is placed on electron affinity (EA), fragmentation energy, HOMO–LUMO gap, Ge–Cl bond length as well as...
Clusters of the type Cu n N 0,+ /- 1 (n=1-4) are investigated computationally using density functional theory methods. Equilibrium geometries are optimized under the constraint of well-defined point-group symmetries at the B3LYP level employing a pseudo-potential method in conjunction with double-zeta basis sets. In this article, different molecular properties such...
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