enthalpy

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
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

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" />