l716.thermochemistry.zpe

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Gaussian log
id l716.thermochemistry.zpe
repeat *
pattern \s*Zero-point vibrational energy.*$.*
endPattern \s[A-Z].*
xml:base l716/thermochemi stry/l716.thermochemistry.zpe.xml

Input.

Zero-point vibrational energy     118752.0 (Joules/Mol)
                                28.38241 (Kcal/Mol)

Output text.

<comment class="example.output" id="l716.thermochemistry.zpe">
    <module cmlx:templateRef="l716.thermochemistry.zpe">
      <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">118752.0</scalar>
    </module>
  </comment>

Template definition.

<record id="zpejmol">\s*Zero\-point vibrational energy\s*{F,cc:zpe,u:jmol-1}\s*\(Joules/Mol\)\s*</record>
<record id="zpekcal">\s*.*\(Kcal/Mol\)\s*</record>
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="addUnits" xpath=".//cml:scalar" value="u:jmol-1" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />