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vigaryang

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    ÁîÈËÓôÃÆµÄÊÇ£¬Í¨¹ýÉÏÊö·½·¨¼ÆËãµÃµ½µÄÏ໥×÷ÓÃÄܾÓÈ»ÊǸö´óÓÚ0µÄÕýÊý¡£¶øÒÔǰÔÚÆøÏàÖмÆËãµÃµ½µÄÊǸºÊý£¬¼¸Ê®¸öKJ/molµÄÑù×Ó¡£

ÎÒÏëÇë½Ìһϣ¬ÉÏÊö½á¹ûµÄ´íÎóÔµÓÉÊÇʲô¡£ÊDz»ÊDz»¸Ã²ÉÓÃGaussViewÌṩµÄÊý¾Ý£¿²ÉÓÃIEFPCMÄ£Ð͵õ½µÄlogÎļþÖиø³öÁ˺ü¸¸öÄÜÁ¿Öµ£¬²»ÖªµÀ¸ÃÑ¡ÄÄÒ»¸ö£º

SCF Done:  E(RB+HF-LYP) =  -2995.19728131£¨Ò²¼´GaussViewÏÔʾµÄÊý¾Ý£©      A.U. after    8 cycles
             Convg  =    0.9331D-08             -V/T =  2.0068
             S**2   =   0.0000
--------------------------------------------------------------------
Variational PCM results
=======================
                     (a.u.) =   -2995.136943
                     (a.u.) =   -2995.197281
Total free energy in solution:
  with all non electrostatic terms            (a.u.) =   -2995.176521
--------------------------------------------------------------------
(Polarized solute)-Solvent               (kcal/mol) =     -37.86
--------------------------------------------------------------------
Cavitation energy                        (kcal/mol) =      25.59
Dispersion energy                        (kcal/mol) =     -13.37
Repulsion energy                         (kcal/mol) =       0.81
Total non electrostatic                  (kcal/mol) =      13.03
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