l716.thermochemistry.zpe

Implementation level

Type	Status
CML extraction template
HTML5 representation

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/thermochemistry/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*&#123;F,cc:zpe,u:jmol-1&#125;\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]" />