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Fig. A.3


Energy profiles, in kcal/mol, for ion-molecule reactions CH3NH2 + HCOHNH and CH3NH + HCONH2 as obtained by CCSD(T)/aug-cc-pVTZ//MP2-aug-cc-pVTZ and MP2/aug-cc-pVTZ (in parenthesis) calculations. These values contain zero-point energies (ZPE). In red we report values concerning only electronic energies, which show that I2G is lower in energy than the TS1G transition state for electronic energies, while ZPE inverts the order (see text for more details). In the final step we report the energy of the cluster, the final product energy being reported in Table 1.

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