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by dhkim1005
Thu Dec 10, 2009 10:13 am
Forum: VTSTTools
Topic: NEB calculates the activation energy or energy barrier?
Replies: 2
Views: 11293

Re: NEB calculates the activation energy or energy barrier?

Thank you for your answer.
So, you mean that 'Ea = Ef + Eb', right?
, where Ea = activation energy
Ef = formation energy
Eb = migration energy barrier
by dhkim1005
Wed Dec 09, 2009 12:56 am
Forum: VTSTTools
Topic: NEB calculates the activation energy or energy barrier?
Replies: 2
Views: 11293

NEB calculates the activation energy or energy barrier?

Hello.
I wanna calculate the activation energy.
Recently, I studied the activation energy was not equal to energy barrier.
The activation energy indicates the sum of the formation energy and migration energy barrier.
If that is true, which one does NEB calculate the activation energy or migration ...