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$ >
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