zpve

Implementation level

Type	Status
CML extraction template
HTML5 representation

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&#123;F,cc:zeropoint&#125;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" />