bonding.energy

ADF log

Table 63. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source ADF log
idbonding.energy
nameBonding 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
endOffset0
repeat*
xml:basebonding.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:lineCount="13" cmlx:templateRef="summary">
      <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>