Talk:Mod:07824559579

Good effort, even if it is apparent that some time lacked to deliver a more polished report. Most points were addressed at appropriate level. After the optimization the result should not be symmetrized in gaussview. The frozen coordinate method has two steps: first freeze the expected reaction coordinate and optimize the remaining geometry; then run a transition state search calculating the force constant on the reaction coordinate. You seemed to skip the second step. In the IRC calculation, the transition state is not a guess, it is the midpoint in the calculated reaction path. From the transition state the reactants and products (not another TS) are reached via an IRC calculation. What conformer do you get at the end? Can you state, as you do in the conclusions, that the product is the same isomer? Different activation energies were reported at 0K and 298K. What values were used to calculate the latter? How do your values compare to experiment? Jbettenc (talk) 11:50, 4 December 2014 (UTC)