thermochemistry¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| Attribute | Value |
|---|---|
| source | ADF log |
| id | thermochemistry |
| pattern | \s*Statistical\sThermal\sAnalysis.* |
| endPattern | \s*\*{10}+\s* |
| endPattern2 | \s*={10,}+\s*$\s*\S+.*$\s*={10,}+ |
| endPattern3 | ~ |
| endOffset | 0 |
| xml:base | frequencyanalysis/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="si:k">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: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="addUnits" xpath="./cml:scalar[@dictRef='cc:press']" value="nonsi:atm" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='cc:temp']" value="si:k" />
<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]" />