Third-row transition metal hydrides

The results for Hgj thus indicate that the use of RECPs is a reliable procedure. However, since mercury is not a transition metal, it is still not clear that the procedure will work for cases with open d shells. To see if this is the case, results from a recent study by Wittborn and Wahlgren [40] on the third-row transition metal hydrides are shown in Table XII. The main conclusion from these results is that the RECPs work excellently. The PCI-80 results using RECPs are almost indistinguishable from the results at the all-electron no-pair level. The deviation for the bond distance is at most 0.02 A, and the deviation for the dissociation energy is at most 2.8 kcal/mol and usually smaller. 

Results from All-Electron (AE) No-Pair and Relativistic ECP (RECP) Calculations on the Third-Row Transition Metal Hydrides... 

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