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l716.zeropoint ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceGaussian log
idl716.zeropoint
nameZero-point correction
repeat*
pattern\s*Zero-point correction.*
endPattern\s*
endOffset1
xml:basel716/l716.zeropoint.xml

Input ​

 Zero-point correction=                           0.045230 (Hartree/Particle)
 Thermal correction to Energy=                    0.048094
 Thermal correction to Enthalpy=                  0.049039
 Thermal correction to Gibbs Free Energy=         0.027907
 Sum of electronic and zero-point Energies=            -40.473159
 Sum of electronic and thermal Energies=               -40.470295
 Sum of electronic and thermal Enthalpies=             -40.469351
 Sum of electronic and thermal Free Energies=          -40.490482

Output text ​

xml
<comment class="example.output" id="l716.zeropoint">
    <module cmlx:templateRef="l716.zeropoint">
      <scalar dataType="xsd:string" dictRef="cc:zpe.correction" units="nonsi:hartree">0.04523</scalar>
      <scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrener" units="nonsi:hartree">0.048094</scalar>
      <scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.049039</scalar>
      <scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.027907</scalar>
      <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-40.473159</scalar>
      <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermal" units="nonsi:hartree">-40.470295</scalar>
      <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-40.469351</scalar>
      <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-40.490482</scalar>
    </module>
  </comment>

Template definition ​

xml
<record id="zeropoint" repeat="*">&#123;X,x:name&#125;=\s*&#123;F,x:value&#125;.*</record>
<transform process="createNameValue" xpath="./cml:list/cml:list" name=".//cml:scalar[@dictRef='x:name']" value=".//cml:scalar[@dictRef='x:value']" />
<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
<transform process="addDictRef" xpath="./cml:scalar[@dictRef='x:Zero-point correction']" value="cc:zpe.correction" />
<transform process="addDictRef" xpath="./cml:scalar[@dictRef='x:Thermal correction to Energy']" value="cc:zpe.thermalcorrener" />
<transform process="addDictRef" xpath="./cml:scalar[@dictRef='x:Thermal correction to Enthalpy']" value="cc:zpe.thermalcorrenthalpy" />
<transform process="addDictRef" xpath="./cml:scalar[@dictRef='x:Thermal correction to Gibbs Free Energy']" value="cc:zpe.thermalcorrgfe" />
<transform process="addDictRef" xpath="./cml:scalar[@dictRef='x:Sum of electronic and zero-point Energies']" value="cc:zpe.sumelectzpe" />
<transform process="addDictRef" xpath="./cml:scalar[@dictRef='x:Sum of electronic and thermal Energies']" value="cc:zpe.sumelectthermal" />
<transform process="addDictRef" xpath="./cml:scalar[@dictRef='x:Sum of electronic and thermal Enthalpies']" value="cc:zpe.sumelectthermalent" />
<transform process="addDictRef" xpath="./cml:scalar[@dictRef='x:Sum of electronic and thermal Free Energies']" value="cc:zpe.sumelectthermalfe" />
<transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />