l716.zeropoint

Gaussian log

Table 299. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source Gaussian 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. 

<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>