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  Total free energy in solution
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3Â¥: Originally posted by cg³Â at 2014-03-05 00:15:19
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Total free energy in solution
  with all non electrostatic terms  

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4Â¥2014-03-05 14:24:04
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zhou2009: ½ð±Ò+2 2014-03-05 09:44:42
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2Â¥2014-03-04 19:49:27
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luyang_982

гæ (СÓÐÃûÆø)

Self-consistent PCM results
===========================
<psi(0)|   H    |psi(0)>                     (a.u.) =     -75.745970
<psi(0)|H+V(0)/2|psi(0)>                     (a.u.) =     -75.755182
<psi(0)|H+V(f)/2|psi(0)>                     (a.u.) =     -75.756689
<psi(f)|   H    |psi(f)>                     (a.u.) =     -75.744201
<psi(f)|H+V(f)/2|psi(f)>                     (a.u.) =     -75.756711
Total free energy in solution:
- with all non electrostatic terms           (a.u.) =     -75.755544
--------------------------------------------------------------------
(Unpolarized solute)-Solvent             (kcal/mol) =      -5.78
(Polarized solute)-Solvent               (kcal/mol) =      -7.85
Solute polarization                      (kcal/mol) =       1.11
Total electrostatic                      (kcal/mol) =      -6.74
--------------------------------------------------------------------
SMD-CDS (non-electrostatic) energy       (kcal/mol) =       0.73
Total non electrostatic                  (kcal/mol) =       0.73
DeltaG (solv)                            (kcal/mol) =      -6.01
--------------------------------------------------------------------
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5Â¥2014-03-05 15:53:54
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Total free energy in solution with all non electrostatic terms  È«²¿°üº¬ÁË ¼õÈ¥ÆøÏàϵĵ¥µãÄܾͿÉÒÔÁË
6Â¥2014-03-05 16:23:34
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