zero.point.energy
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
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
1<comment class="example.output" id="zero.point.energy">
2 <module cmlx:templateRef="zero.point.energy">
3 <scalar dataType="xsd:double" dictRef="t:zeropoint" units="nonsi:hartree">0.0598644</scalar>
4 </module>
5 </comment>
Template definition
1<record repeat="2" />
2<record>\s*zpe={F,t:zeropoint}.*</record>
3<transform process="operateScalar" xpath=".//cml:scalar" args="operator=multiply operand=0.0003808798" />
4<transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
5<transform process="pullup" xpath=".//cml:scalar" />
6<transform process="delete" xpath="./cml:list" />