JOURNAL OF PHYSICAL CHEMISTRY A, cilt.110, ss.11557-11568, 2006 (SCI İndekslerine Giren Dergi)
The relative energetics of mu-eta(1):eta(1) (trans end-on) and mu-eta(2):eta(2) (side-on) peroxo isomers of Cu2O2 fragments supported by 0, 2, 4, and 6 ammonia ligands have been computed with various density functional, coupled-cluster, and multiconfigurational protocols. There is substantial disagreement between the different levels for most cases, although completely renormalized coupled-cluster methods appear to offer the most reliable predictions. The significant biradical character of the end-on peroxo isomer proves problematic for the density functionals, while the demands on active space size and the need to account for interactions between different states in second-order perturbation theory prove challenging for the multireference treatments. In the latter case, it proved impossible to achieve any convincing convergence.