thermochemistry

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source ADF log
id thermochemistry
pattern \s* StatisticalsThermalsAnalysis.*
endPattern \s**{10}+s*
endPattern2 s*={10,}+s*$s*S+.*$s*={10,}+
endPattern3 ~
endOffset 0
xml:base freq uencyanalysis/thermochemistry.xml

Input.

============================
Statistical Thermal Analysis  ***  ideal gas assumed  ***
============================

Pressure:                  1.000000 atm.
Temperature:             300.000000 K



Moments of Inertia (and direction vectors)
==========================================

      41342.8675      42584.1405      47497.7524
------------------------------------------------
          0.9979          0.0640          0.0012
          0.0640         -0.9973         -0.0372
          0.0012         -0.0372          0.9993


The rotational contribution to the molecular entropy includes
a term, dependent on the symmetry number sigma. The results
reported below were computed using sigma = 1, determined
from the point group symmetry of the input geometry (NOSYM).
If this is not the correct symmetry, please contact SCM to
report a bug.


    Temp                                                       Transl     Rotat    Vibrat     Total
    ----                                                       ------     -----    ------     -----

    300.00   Entropy (cal/mole-K):                             47.312    39.674   110.986   197.972
             Internal Energy (Kcal/mole):                       0.894     0.894   335.070   336.859
             Constant Volume Heat Capacity (cal/mole-K):        2.981     2.981   179.493   185.455

************************************************************************************************

Output text.

<comment class="example.output" id="thermochemistry">
        <module cmlx:templateRef="thermochemistry">
            <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.0</scalar>
            <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">300.0</scalar>
            <array dataType="xsd:double" dictRef="cc:moi" size="3">41342.8675 42584.1405 47497.7524</array>
            <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
            <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
            <module cmlx:lineCount="6" cmlx:templateRef="energies">
               <scalar dataType="xsd:double" dictRef="cc:temp" units="nonsi2:cal.mol-1.K-1">300.0</scalar>
               <list cmlx:templateRef="entropy">
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi2:cal.mol-1.K-1">47.312</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi2:cal.mol-1.K-1">39.674</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi2:cal.mol-1.K-1">110.986</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:cal.mol-1.K-1">197.972</scalar>
               </list>
               <list cmlx:templateRef="internalEnergy">
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi2:kcal.mol-1">0.894</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi2:kcal.mol-1">0.894</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi2:kcal.mol-1">335.07</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">336.859</scalar>
               </list>
               <list cmlx:templateRef="heat">
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi2:cal.mol-1.K-1">179.493</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:cal.mol-1.K-1">185.455</scalar>
               </list>
            </module>
        </module>
    </comment>

Template definition.

<templateList>  <template id="temppressure" pattern="\s*Pressure:.*" endPattern="\s*Temperature:.*" endOffset="1">    <record id="pressure">\s*Pressure:{F,cc:press}.*</record>    <record id="temperature">\s*Temperature:{F,cc:temp}.*</record>    <transform process="pullup" xpath=".//cml:scalar" />
        </template>  <template id="inertia" pattern="\s*Moments\sof\sInertia.*" endPattern=".*\d\s*$\s*" endOffset="2">    <record repeat="3" />    <record>{3F,cc:moi}</record>
        </template>  <template id="symmetry" pattern="\s*The\srotational\scontribution.*" endPattern="\s*" endPattern2="~">    <record repeat="2">.*</record>    <record>.*sigma\s=\s{I,cc:symmnumber}.*</record>    <record>.*point\sgroup\ssymmetry\sof\sthe\sinput\sgeometry\s\({X,cc:pointgroup}\).*</record>    <transform process="pullup" xpath=".//cml:scalar" />
        </template>  <template id="energies" pattern="\s*Temp\s*Transl.*" endPattern="\s*Constant\sVolume\sHeat.*" endOffset="1" repeat="*">    <record repeat="3" />    <record id="entropy">{F,cc:temp}Entropy\s*\(cal/mole-K\):{F,cc:transl}{F,cc:rotat}{F,cc:vibrat}{F,cc:total}</record>    <record id="internalEnergy">\s*Internal\sEnergy\s\(Kcal/mole\):{F,cc:transl}{F,cc:rotat}{F,cc:vibrat}{F,cc:total}</record>    <record id="heat">\s*Constant\sVolume\sHeat\sCapacity\s\(cal/mole-K\):{F,cc:transl}{F,cc:rotat}{F,cc:vibrat}{F,cc:total}</record>
        </template>
    </templateList>
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="pullup" xpath=".//cml:array" repeat="2" />
<transform process="addUnits" xpath="./cml:scalar[@dictRef='cc:temp']" value="si:k" />
<transform process="addUnits" xpath="./cml:scalar[@dictRef='cc:press']" value="nonsi:atm" />
<transform process="addUnits" xpath=".//cml:list[@cmlx:templateRef='entropy' or @cmlx:templateRef='heat']/cml:scalar" value="nonsi2:cal.mol-1.K-1" />
<transform process="addUnits" xpath=".//cml:list[@cmlx:templateRef='internalEnergy']/cml:scalar" value="nonsi2:kcal.mol-1" />
<transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='entropy']/cml:scalar[@dictRef='cc:temp']" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />