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

1<comment class="example.output" id="zpve">
2        <module cmlx:templateRef="zpve">
3              <scalar dataType="xsd:double" dictRef="cc:zeropoint" units="nonsi:hartree">0.037621</scalar>
4        </module>
5    </comment>

Template definition

1<record>\s*ZPVE.*kcal\/mol{F,cc:zeropoint}au\.</record>
2<transform process="pullup" xpath=".//cml:scalar" />
3<transform process="delete" xpath=".//cml:list" />
4<transform process="addUnits" xpath=".//cml:scalar[@dictRef='cc:zeropoint']" value="nonsi:hartree" />