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Variational C-PCM results
=========================
                     (a.u.) =    -446.879626
                     (a.u.) =    -447.001680
Total free energy in solution:
  with all non electrostatic terms            (a.u.) =    -446.994755
ÎÒÏëÎÊһϣºTotal free energy in solutionÉÏÃæÁ½ÐеÄÄÜÁ¿Ö¸µÄÊÇʲô£¿
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wxjbuilder

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=========================
                     (a.u.) =    -446.879626  £¨ÆøÏàÖеÄSCFÄÜÁ¿£©
                     (a.u.) =    -447.001680 £¨ÒºÏàÖеÄSCFÄÜÁ¿£©
Total free energy in solution:
  with all non electrostatic terms            (a.u.) =    -446.994755  (ÒºÏàÖеÄ×ÜÄÜÁ¿)
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2Â¥2008-10-16 18:44:03
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xiaoboy185

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elexware

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4Â¥2008-10-17 08:23:25
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sxllgaoli898(½ð±Ò+5,VIP+0):½âÊ͵ĺÜÇå³þ£¬Ð»Ð»ÁË
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Originally posted by xiaoboy185 at 2008-10-16 18:58:
ÏëÇë½ÌһϠºóÃæÁ½ÖÖÓÐÊ²Ã´Çø±ð

Variational PCM results
=======================
                 (a.u.) =    -382.269303    £¨ÆøÏàÖеÄSCFÄÜÁ¿£©
                  (a.u.) =    -382.281309    £¨ÒºÏàÖеÄSCFÄÜÁ¿£©
Total free energy in solution:
  with all non electrostatic terms           (a.u.) =    -382.267888       (ÒºÏàÖеÄ×ÜÄÜÁ¿)
--------------------------------------------------------------------
(Polarized solute)-Solvent               (kcal/mol) =      -7.53      £¨¾²µçÄÜ£©
--------------------------------------------------------------------
Cavitation energy                        (kcal/mol) =      17.78    £¨¿ÕѨÄÜ£©
Dispersion energy                        (kcal/mol) =      -9.88    £¨É«É¢ÄÜ£©
Repulsion energy                         (kcal/mol) =       0.52   £¨ÅųâÄÜ£©
Total non electrostatic                     (kcal/mol) =       8.42   £¨×ܵķǾ²µçÄÜÏ
--------------------------------------------------------------------
ÒºÏàÖеÄ×ÜÄÜÁ¿ÊÇSCFÄÜÁ¿Óë×ܵķǾ²µçÄÜÏîÖ®ºÍ¡£¼´ -382.267888 au=-382.281309 au + 8.42kcal/mol

[ Last edited by wxjbuilder on 2008-10-17 at 11:30 ]
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Originally posted by elexware at 2008-10-17 08:23:
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