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... that PM3 describes a reasonable barrier fro the dissociation process. Figure 4.5 describes the transition state structure obtained from the simulations. The transition state structure was computed also by the reliable MP2/TZP level. The calculated transition state structure using the PM3 method is similar to the structure obtained using the reliable MP2 ab initio level. The PM3 bond lengths deviate from MP2/TZP by less than 2 %, ...
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