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Messages - dprai

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General Questions and Answers / Re: Adsorption energy
« on: November 18, 2021, 09:20 »
Yes. You have to calculate the total energy of the host material and total energy of the molecules separately. Please check your inbox. I have asked you some query.

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General Questions and Answers / Re: Adsorption energy
« on: November 18, 2021, 08:31 »
There is a formula for adsorption energy calculation. The one you obtained is the CP corrected total energy of the complex.
For adsorption energy do,  total energy of the complex - (total energy of the host + total energy of the gas)

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General Questions and Answers / Re: Adsorption energy
« on: November 18, 2021, 08:14 »
Which ATK version are you using?

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