Friday, January 19, 2018

computational chemistry - What does the "total energy" of a molecule mean for the Chem3D MM2 minimized energy calculation?


I was fiddling around with Chem3D and the MM2 calculation for finding a molecules minimized energy.


Benzene was assigned a total energy of -0.5741 kcal/mol while biphenyl was assigned a total energy of 4.5397 kcal/mol.


What is the "total energy" relative to? In other words, why does benzene have a negative total energy while biphenyl has a positive total energy? What is the 0 energy state that they are being compared to?




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