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# B3LYP/SDD Counterpoise=2 NoSymm Opt

HgX + X, optimization with counterpoise correction using ECP basis

0 1 0 2 0 2                              ! charge and multiplicity for  complex, monomer1, and monomer 2£¬ respectively
Hg(Fragment=1)    0.00000000   0.00000000  2.000
X(Fragment=1)   0.00000000   0.00000000  1.000
X(Fragment=2)    0.00000000   0.00000000   3.000

Õý³£ËãÍêµÄ»°ÕÒµ½Êä³öÎļþÀïÃæÀàËÆÕâÑùµÄ»°
  Counterpoise corrected energy =    xxxxx
                  BSSE energy =       xxxxx
             sum of fragments =    xxxxxx
          complexation energy =     xxxxx kcal/mole (raw)
          complexation energy =     xxxxx kcal/mole (corrected)

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4Â¥2017-04-19 03:13:43
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