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ps3 - cis-CHD=CHD Æ trans-CHD=CHD(3 Compare the results...

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10.675 Assignment #3 due 10/14/04 (Note: Do not wait until the day before to start these runs.) (1) Pose a simple problem to address using G03, and solve it. (2) Using the same methods that you used in Assignment 2, for the isomerization reaction below, use transition-state theory in G03 to compute the barrier height for reaction. Confirm that you have only one complex mode (negative frequency) and visualize it to get the pathway for isomerization.
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Unformatted text preview: cis-CHD=CHD Æ trans-CHD=CHD (3) Compare the results from (2) to the experimental data (at 770 K), log A = 13 s-1 , and E = 65 kcal/mol ( JCP , 23 , 315 (1955)). Note that each assignment should be done individually, even though several may be using the same methods....
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