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gibbs ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceOrca log
idgibbs
nameGibbs free enthalpy
pattern\s*-{10,}\s*$\s*GIBBS\sFREE\s(ENTHALPY|ENERGY)\s*
endPattern\s*G-E\(el\).*
endOffset1
repeat1
keeplast
xml:basejob/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

Input ​

-------------------
GIBBS FREE ENERGY
-------------------

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

Total enthalpy                    ...  -1339.44553764 Eh 
Total entropy correction          ...     -0.02967375 Eh    -18.62 kcal/mol
-----------------------------------------------------------------------
Final Gibbs free energy         ...  -1339.47521139 Eh

For completeness - the Gibbs free energy minus the electronic energy
G-E(el)                           ...     -0.01102705 Eh     -6.92 kcal/mol

Output text ​

xml
<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>

Output text ​

xml
<comment class="example.output" id="gibbs2">
        <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
           <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-1339.44553764</scalar>
           <scalar dataType="xsd:double" dictRef="o:totalentropycorr" units="nonsi:hartree">-0.02967375</scalar>
           <scalar dataType="xsd:double" dictRef="o:gibbsenthalpy" units="nonsi:hartree">-1339.47521139</scalar>
           <scalar dataType="xsd:double" dictRef="o:gibbsminuselec" units="nonsi:hartree">-0.01102705</scalar>
        </module>
    </comment>

Template definition ​

xml
<record repeat="6" />
<record>\s*Total\senthalpy\s*\.\.\.&#123;F,o:totalenthalpy&#125;.*</record>
<record>\s*Total\sentropy\scorrection\s*\.\.\.&#123;F,o:totalentropycorr&#125;.*</record>
<record />
<record>\s*Final\sGibbs\sfree\s(enthalpy|energy)\s*\.\.\.&#123;F,o:gibbsenthalpy&#125;.*</record>
<record repeat="2" />
<record>\s*G-E\(el\)\s*\.\.\.&#123;F,o:gibbsminuselec&#125;.*</record>
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list" />
<transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />