Why does Chem3D give different value for minimized energy?

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Chem_Mod
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Why does Chem3D give different value for minimized energy?

Postby Chem_Mod » Sun Oct 02, 2011 1:52 am

For gauche, you indicated that the minimized energy of the structure of butane is 0.9 kcal/mol. However, using chem 3D, the calculated minimized energy for the gauche confirmation of butane was around 3 kcal/mol. What accounts for this difference?

Chem_Mod
Posts: 23858
Joined: Thu Aug 04, 2011 1:53 pm
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Re: Why does Chem3D give different value for minimized energ

Postby Chem_Mod » Sun Oct 02, 2011 1:53 am

If you remember, the 0.9 value represents the energy difference between gauche and anti config not the total free energy. Think about what the MM2 energy minimization is doing and it should become more clear why the values are not the same.


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