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All geometry optimizations were performed at the MP2
13
level
of theory. To ensure that the optimized geometries were minima
on the potential energy surface (PES), Hessians (energy second
derivatives) were calculated for each optimized geometry. A
positive definite Hessian indicates a minimum on the potential
energy surface. Especially for three ligands, an exhaustive search
was carried out from various starting geometries, in order to
find other minima on the potential energy surface. No additional
minima were found.

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