bonding.energy

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

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*&#123;F,cc:eener&#125;.*</record>                   
                </template>      <template pattern="\s*Kinetic\sEnergy.*" endPattern=".*" endOffset="0">        <record id="kinener">.*:\s+\S+\s*&#123;F,cc:kinener&#125;.*</record>                  
                </template>      <template pattern="\s*Coulomb.*" endPattern=".*" endOffset="0">        <record id="coulomb">.*:\s+\S+\s*&#123;F,cc:coulombener&#125;.*</record>                                  
                </template>      <template pattern="\s*XC\sEnergy.*" endPattern=".*" endOffset="0">        <record id="xc">.*:\s+\S+\s*&#123;F,cc:xcener&#125;.*</record>                                 
                </template>      <template pattern="\s*Solvation.*" endPattern=".*" endOffset="0">        <record id="solvation">.*:\s+\S+\s*&#123;F,cc:solvener&#125;.*</record>                                 
                </template>      <template pattern="\s*Dispersion\sEnergy.*" endPattern=".*" endOffset="0">        <record id="dispersion">.*:\s+\S+\s*&#123;F,cc:dispener&#125;.*</record>                                   
                </template>      <template pattern="\s*Spin\-Orbit.*" endPattern=".*" endOffset="0">        <record id="spin">.*:\s+\S+\s*&#123;F,cc:spinener&#125;.*</record>                                    
                </template>      <template pattern="\s*Total\s*Bonding\s*Energy.*" endPattern=".*" endPattern2="~" endOffset="0">        <record id="total">.*:\s+\S+\s*&#123;F,cc:total&#125;.*</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>