enthalpy

Table 377. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source Orca log
identhalpy
nameEnthalpy section
pattern\s*-{5,}\s*$\s*ENTHALPY\s*
endPattern\s*Total\sEnthalpy.*
endPattern2~
endOffset1
repeat*
xml:baseenthalpy.xml


Input. 

--------
ENTHALPY
--------

The enthalpy is H = U + kB*T
                kB is Boltzmann's constant
Total free energy                 ...   -228.86048127 Eh
Thermal Enthalpy correction       ...      0.00094421 Eh       0.59 kcal/mol
-----------------------------------------------------------------------
Total Enthalpy                    ...   -228.85953707 Eh	
	

Output text. 

<comment class="example.output" id="enthalpy">
	    <module cmlx:templateRef="enthalpy">
	        <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-228.86048127</scalar>
	        <scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
	        <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-228.85953707</scalar>
		</module>
	</comment>