Abstract
This communication looks at the accuracy of various non-local density functional theory (NL-DFT) methods in computing the geometries and relative energies of Mn 2(CO) 10 ( 1) and three iron carbonyl clusters, Fe 3( μ 3- η 2-HC 2H-//)( μ-CO)(CO) 9 ( 2), Fe 3( μ 3- η 2-C 2H 2)( μ-CO)(CO) 9 ( 3), and Fe 3( μ 3- η 2-HC 2H-⊥)(CO) 9 ( 4). The Becke–Perdew non-local functional (BP86) is found to outperform the hybrid B3LYP functional, in particular when used with numeric orbital basis sets.
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