zpve

Implementation level
Type Status
CML extraction template image1
HTML5 representation image2
Template attributes
Attribute Value
source MOLCAS log
id zpve
name Zero point vibration energy
pattern \s*ZPVE.*kcal\/mol.*au.
endPattern .*
endPattern2 ~
repeat *
xml:base modules/thermochemistry/zpve.xml
Input
ZPVE                23.608 kcal/mol      0.037621 au.
Output text
<comment class="example.output" id="zpve">
        <module cmlx:templateRef="zpve">
              <scalar dataType="xsd:double" dictRef="cc:zeropoint" units="nonsi:hartree">0.037621</scalar>
        </module>
    </comment>
Template definition
<record>\s*ZPVE.*kcal\/mol{F,cc:zeropoint}au\.</record>
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath=".//cml:list" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='cc:zeropoint']" value="nonsi:hartree" />