gibbs

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Orca log
id gibbs
name Gibbs free enthalpy
pattern \s*-{10, }s*$s*GIBBSsFREEsENTHALPYs*
endPattern \s*G-E(el).*
endOffset 1
repeat 1
keep last
xml:base job/gibbs.xml

Input.

-------------------
GIBBS FREE ENTHALPY
-------------------

The Gibbs free enthalpy is G = H - T*S

Total enthalpy                    ...   -228.85953707 Eh
Total entropy correction          ...     -0.03181461 Eh    -19.96 kcal/mol
-----------------------------------------------------------------------
Final Gibbs free enthalpy         ...   -228.89135168 Eh

For completeness - the Gibbs free enthalpy minus the electronic energy
G-E(el)                           ...      0.03360703 Eh     21.09 kcal/mol

Output text.

<comment class="example.output" id="gibbs">
         <module cmlx:templateRef="gibbs">
           <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-228.85953707</scalar>
           <scalar dataType="xsd:double" dictRef="o:totalentropycorr" units="nonsi:hartree">-0.03181461</scalar>
           <scalar dataType="xsd:double" dictRef="o:gibbsenthalpy" units="nonsi:hartree">-228.89135168</scalar>
           <scalar dataType="xsd:double" dictRef="o:gibbsminuselec" units="nonsi:hartree">0.03360703</scalar>
        </module>
    </comment>

Template definition.

<record repeat="6" />
<record>\s*Total\senthalpy\s*\.\.\.{F,o:totalenthalpy}.*</record>
<record>\s*Total\sentropy\scorrection\s*\.\.\.{F,o:totalentropycorr}.*</record>
<record />
<record>\s*Final\sGibbs\sfree\senthalpy\s*\.\.\.{F,o:gibbsenthalpy}.*</record>
<record repeat="2" />
<record>\s*G-E\(el\)\s*\.\.\.{F,o:gibbsminuselec}.*</record>
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list" />
<transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />