enthalpy
Type |
Status |
---|---|
CML extraction template |
|
HTML5 representation |
Attribute |
Value |
---|---|
source |
Orca log |
id |
enthalpy |
name |
Enthalpy section |
pattern |
\s*-{5,}\s*$\s*ENTHALPY\s* |
endPattern |
\s*Total\sEnthalpy.* |
endPattern2 |
~ |
endOffset |
1 |
repeat |
* |
xml:base |
job/enthalpy.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
1<comment class="example.output" id="enthalpy">
2 <module cmlx:templateRef="enthalpy">
3 <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-228.86048127</scalar>
4 <scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
5 <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-228.85953707</scalar>
6 </module>
7 </comment>
Template definition
1<record repeat="6" />
2<record>\s*Total\sfree\senergy\s*\.\.\.{F,o:totalfree}.*</record>
3<record>\s*Thermal\sEnthalpy\scorrection\s*\.\.\.{F,o:thermalcorrenthalpy}.*</record>
4<record />
5<record>\s*Total\sEnthalpy\s*\.\.\.{F,o:totalenthalpy}.*</record>
6<transform process="pullup" xpath=".//cml:scalar" />
7<transform process="delete" xpath=".//cml:list" />
8<transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />