Thank you. في الأربعاء، 28 أفريل 2021 03:07 Laurence Marks <laurence.ma...@gmail.com> كتب:
> 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 <aalar...@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@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$ >> > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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