thermochemistry

Table 79. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source ADF log
idthermochemistry
pattern\s*Statistical\sThermal\sAnalysis.*
endPattern\s*\*{10}+\s*
endPattern2\s*={10,}+\s*$\s*\S+.*$\s*={10,}+
endPattern3~
endOffset0
xml:basethermochemistry.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:lineCount="35" 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>
			<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>