[Wien] Outputst

[Laurence Marks]

The reference state is always the lowest energy state at STP. Hence for Ar
it is isolated atoms in the gas, O2 the molecule and Na the solid.

Case.outputst has isolated atom energies, but they cannot be used for
calculations of formation enthalpy etc. You have to calculate the
appropriate reference state energy using parameters that match you
calculations for the compounds of interest.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Tue, Apr 27, 2021, 18:36 عبدالرزاق خيرالدين <aalarrkh at gmail.com> wrote:

> Hi, the "case.outputst" file containing "TOTAL ENERGY (RYD)" for all atoms
> of studied compoud. So, Is it the energy of "atom" in the solid or the
> gaseous state? which is used to calculate the formation enthalpy or
> cohesive energy, respectively.
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
>
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!AOlxKFcV22N1U8u2hZQeiG-0zEUsNNREZqGQ-6Sspr1zlW1w5q2TNxFolEbaDKgsLsRe2w$
> SEARCH the MAILING-LIST at:
> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!AOlxKFcV22N1U8u2hZQeiG-0zEUsNNREZqGQ-6Sspr1zlW1w5q2TNxFolEbaDKil_6mZiw$
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20210427/eb9d8bdc/attachment.htm>