thermochemistry

Table 373. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source Orca log
idthermochemistry
nameThermochemistry section
pattern\s*\-+\s*$\s*THERMOCHEMISTRY.*$\s*\-+\s*
endPattern\s*$\s*
endOffset0
repeat*
xml:basethermochemistry.xml


Input. 

--------------------------
THERMOCHEMISTRY AT 298.15K
--------------------------

Temperature         ... 298.15 K
Pressure            ... 1.00 atm
Total Mass          ... 248.32 AMU

Throughout the following assumptions are being made:
  (1) The electronic state is orbitally nondegenerate
  (2) There are no thermally accessible electronically excited states
  (3) Hindered rotations indicated by low frequency modes) are not
      treated as such but are treated as vibrations and this may
      case some error
  (4) All equations used are the standard statistical mechanics
      equations for an ideal gas
  (5) All vibrations are strinctly harmonic


	

Output text. 

<comment class="example.output" id="thermochemistry">
      <module cmlx:templateRef="thermochemistry">
         <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
         <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
         <scalar dataType="xsd:double" dictRef="cc:totalmass">248.32</scalar>
      </module>
    </comment>