Author Topic: Sublimation enthalpy & entropy of salt  (Read 259 times)

Glxblt76

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Sublimation enthalpy & entropy of salt
« on: September 30, 2020, 09:34:35 AM »
Dear Turbomole developers and users,

I'm thrilled to see that now lattice parameters can be optimized using Turbomole. This means that ab initio screening of sublimation enthalpies becomes at least something technically feasible (setting aside the challenge to achieve experimental accuracy).

My questions here are twofold:
1 - do you see any route to predict the entropy of sublimation from riper outputs?

2 - Regarding organic salts, do we need to provide a neutral complex as initial guess or is it possible in any ways to leave the task of initial positionning of cation(s) and anion(s) in the unit cell?

Best regards.
« Last Edit: September 30, 2020, 09:38:53 AM by Glxblt76 »

Marek Sierka

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Re: Sublimation enthalpy & entropy of salt
« Reply #1 on: October 10, 2020, 04:17:04 PM »
Dear Glxblt76,

1. You can predict vibrational, translational and rotational entropy contributions doing frequency calculations and running freeh.
2. You need to provide a neutral complex with good initial positions of atoms.

Best Regards

Marek