bonding.energy¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| Attribute | Value |
|---|---|
| source | ADF log |
| id | bonding.energy |
| name | Bonding energy section |
| pattern | \s*B\sO\sN\sD\sI\sN\sG\s+E\sN\sE\sR\sG\sY.* |
| endPattern | \s*$\s*$\s*\={5,}+.* |
| offset | -1 |
| endOffset | 0 |
| repeat | * |
| xml:base | results/bonding.energy.xml |
Input
===========================
B O N D I N G E N E R G Y *** (decomposition) ***
===========================
*** WARNING ***
The bond energy is computed as an energy difference between molecule and
fragments. In particular when the fragments are single atoms, they are usually
computed as SPHERICALLY SYMMETRIC and SPIN-RESTRICTED. Obviously, this usually
does NOT represent the true atomic groundstate.
...
Summary of Bonding Energy (energy terms are taken from the energy decomposition above)
======================================================================================
Electrostatic Energy: -33.475567726025723 -910.9165 -21006.24 -87890.09
Kinetic Energy: 24.937087958477719 678.5727 15648.26 65472.32
Coulomb (Steric+OrbInt) Energy: 8.680505521299182 236.2086 5447.10 22790.66
XC Energy: -27.291167088981922 -742.6304 -17125.47 -71652.95
Solvation: -0.008061655700173 -0.2194 -5.06 -21.17
Dispersion Energy: -0.128691164634089 -3.5019 -80.75 -337.88
Spin-Orbit: -0.149130118381270 -4.0580 -93.58 -391.54
-------------------- ----------- ---------- -----------
Total Bonding Energy: -27.149141335230745 -738.7657 -17036.35 -71280.06
...
Output text
<comment class="example.output" id="bonding.energy">
<module cmlx:templateRef="bonding.energy">
<scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-910.9165</scalar>
<scalar dataType="xsd:double" dictRef="cc:kinener" units="nonsi:electronvolt">678.5727</scalar>
<scalar dataType="xsd:double" dictRef="cc:coulombener" units="nonsi:electronvolt">236.2086</scalar>
<scalar dataType="xsd:double" dictRef="cc:xcener" units="nonsi:electronvolt">-742.6304</scalar>
<scalar dataType="xsd:double" dictRef="cc:solvener" units="nonsi:electronvolt">-0.2194</scalar>
<scalar dataType="xsd:double" dictRef="cc:dispener" units="nonsi:electronvolt">-3.5019</scalar>
<scalar dataType="xsd:double" dictRef="cc:spinener" units="nonsi:electronvolt">-4.058</scalar>
<scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-738.7657</scalar>
</module>
</comment>
Template definition
<templateList> <template id="summary" pattern="\s*Summary\sof\sBonding\sEnergy.*" endPattern="\s*Total\sBonding\sEnergy.*" endOffset="1"> <templateList> <template pattern="\s*Electrostatic\sEnergy.*" endPattern=".*" endOffset="0"> <record id="electrostatic">.*:\s+\S+\s*{F,cc:eener}.*</record>
</template> <template pattern="\s*Kinetic\sEnergy.*" endPattern=".*" endOffset="0"> <record id="kinener">.*:\s+\S+\s*{F,cc:kinener}.*</record>
</template> <template pattern="\s*Coulomb.*" endPattern=".*" endOffset="0"> <record id="coulomb">.*:\s+\S+\s*{F,cc:coulombener}.*</record>
</template> <template pattern="\s*XC\sEnergy.*" endPattern=".*" endOffset="0"> <record id="xc">.*:\s+\S+\s*{F,cc:xcener}.*</record>
</template> <template pattern="\s*Solvation.*" endPattern=".*" endOffset="0"> <record id="solvation">.*:\s+\S+\s*{F,cc:solvener}.*</record>
</template> <template pattern="\s*Dispersion\sEnergy.*" endPattern=".*" endOffset="0"> <record id="dispersion">.*:\s+\S+\s*{F,cc:dispener}.*</record>
</template> <template pattern="\s*Spin\-Orbit.*" endPattern=".*" endOffset="0"> <record id="spin">.*:\s+\S+\s*{F,cc:spinener}.*</record>
</template> <template pattern="\s*Total\s*Bonding\s*Energy.*" endPattern=".*" endPattern2="~" endOffset="0"> <record id="total">.*:\s+\S+\s*{F,cc:total}.*</record>
</template>
</templateList> <transform process="pullup" repeat="2" xpath=".//cml:scalar" /> <transform process="delete" xpath=".//cml:list[count(*)=0]" /> <transform process="delete" xpath=".//cml:module[count(*)=0]" /> <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:electronvolt" />
</template>
</templateList>