gibbs

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

Orca log

id

gibbs

name

Gibbs free enthalpy

pattern

\s*-{10,}\s*$\s*GIBBS\sFREE\s(ENTHALPY|ENERGY)\s*

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

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

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

Output text

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

Template definition

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