
Find the transition state structure and calculate the barrier height (ΔV≠) for the following reaction.
reaction:HNC → HCN
methods : MP2/aug-cc-pVTZ、MP2/6-31+G**

Calculate the k(rate constant) at different temperatures (at least 3 different temperatures) for the following reaction and plot of ln(k) versus 1000/T then compare with the experimental values.
reaction:CH4 +OH․→ H2O + CH3․
reaction:CD4 +OH․→ H2O(1 H will replace by D) + CD3․
methods : MP2/aug-cc-pVTZ、MP2/6-31+G**




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