l716.thermochemistry.zpe

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
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

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

Template definition

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