thermochemistry

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	Orca log
id	thermochemistry
name	Thermochemistry section
pattern	\s*\-+\s*$\s*THERMOCHEMISTRY.*$\s*\-+\s*
endPattern	\s*$\s*
endPattern2	\s*freq.*$\s*
endOffset	1
repeat	*
xml:base	job/thermochemistry.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>

Template definition

<record repeat="4" />
<record>\s*Temperature\s*\.\.\.{F,cc:temp}.*</record>
<record>\s*Pressure\s*\.\.\.{F,cc:press}.*</record>
<record>\s*Total\sMass\s*\.\.\.{F,cc:totalmass}.*</record>
<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:scalar[@dictRef='cc:mass']" value="nonsi:dalton" />
<transform process="move" xpath=".//cml:scalar" to="." />
<transform process="delete" xpath=".//cml:list" />