l502.pcm

Table 269. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source Gaussian log
idl502.pcm
namel502.pcm
pattern\sVariational\sPCM\sresults.*
endPattern\s+After\sPCM\scorrections,\sthe\sSCF\senergy\sis.*
endOffset2
repeat*
xml:basel502/l502.pcm.xml


Input. 

	 Variational PCM results
	 =======================
	 <psi(f)|   H    |psi(f)>                     (a.u.) =   -4232.280267
	 <psi(f)|H+V(f)/2|psi(f)>                     (a.u.) =   -4232.941633
	 Total free energy in solution:
	  with all non electrostatic terms            (a.u.) =   -4232.893552
	 --------------------------------------------------------------------
	 (Polarized solute)-Solvent               (kcal/mol) =    -415.01
	 --------------------------------------------------------------------
	 Cavitation energy                        (kcal/mol) =      52.66
	 Dispersion energy                        (kcal/mol) =     -24.26
	 Repulsion energy                         (kcal/mol) =       1.77
	 Total non electrostatic                  (kcal/mol) =      30.17
	 --------------------------------------------------------------------
	 Partition over spheres:
	 Sphere  on Atom  Surface  Charge   GEl     GCav    GDR
	    1      O1       0.00   0.000    0.00    0.03    0.00
	    2      W2       0.00   0.000    0.00    0.00    0.00
	    3      O3      15.83   0.175  -18.58    2.30   -1.26
	   ...
	   52      O52      1.49   0.016   -1.89    0.87   -0.15
	   53      O53      3.99   0.051   -5.88    1.12   -0.43
	   54      O54     21.31   0.112  -11.05    2.34   -1.61	
	 Added spheres:   227.75   0.740  -83.93    0.00    0.00
	 --------------------------------------------------------------------
	 After PCM corrections, the SCF energy is  -4232.94163286     a.u.
	 --------------------------------------------------------------------	
	

Output text. 

<comment class="example.output" id="l502.pcm">
		<module cmlx:lineCount="74" cmlx:templateRef="l502.pcm"> 
			<scalar dataType="xsd:double" dictRef="cc:dispenergy" units="nonsi2:kcal.mol-1">-24.26</scalar>
		</module>	
	</comment>