enthalpy

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

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

<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>

Template definition

<record repeat="6" />
<record>\s*Total\sfree\senergy\s*\.\.\.&#123;F,o:totalfree&#125;.*</record>
<record>\s*Thermal\sEnthalpy\scorrection\s*\.\.\.&#123;F,o:thermalcorrenthalpy&#125;.*</record>
<record />
<record>\s*Total\sEnthalpy\s*\.\.\.&#123;F,o:totalenthalpy&#125;.*</record>
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list" />
<transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />