zero.point.energy

Implementation level

Type	Status
CML extraction template
HTML5 representation

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=&#123;F,t:zeropoint&#125;.*</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" />