zero.point.energy

Implementation level
Type Status
CML extraction template image1
HTML5 representation image2
Template attributes
Attribute Value
source Turbomole log
id zero.point.energy
name Zero point vibration energy
pattern \s*zero\spoint\svibrational\senergy.*
endPattern \s*zpe=.*
endOffset 1
xml:base zero.point.energy2.xml
Input
zero point vibrational energy
-----------------------------
zpe=   306.3     kJ/mol
Output text
<comment class="example.output" id="zero.point.energy">
        <module cmlx:templateRef="zero.point.energy">
            <scalar dataType="xsd:double" dictRef="t:zeropoint" units="nonsi:hartree">0.0598644</scalar>
        </module>
    </comment>
Template definition
<record repeat="2" />
<record>\s*zpe={F,t:zeropoint}.*</record>
<transform process="operateScalar" xpath=".//cml:scalar" args="operator=multiply operand=0.0003808798" />
<transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="delete" xpath="./cml:list" />