A natural point of search is to examine the isoelectronic case of H2-NiKur. Promisingly, the isoelectronic Pd also exhibits a sharp change in the C6 PdN coefficient when CN Pd transitions from 3.5 to 4.5. As expected, we were able to locate two local minima for the H2-PdKur (Figure ). These two geometries are analogous to H2-NiKur-(1) and H2-NiKur-(2), reflecting all the previously described features: overestimation of the frequency of the translational mode for H2-PdKur-(2) and greater H-H bond activation in the case of H2-PdKur- .