gibbs

Table 369. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source Orca log
idgibbs
nameGibbs free enthalpy
pattern\s*-{10,}\s*$\s*GIBBS\sFREE\sENTHALPY\s*
endPattern\s*G-E\(el\).*
endOffset1
repeat1
keeplast
xml:basegibbs.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>