Accuracy

hg(ii)ccl (biyfiy)   7978 Hg(II)CCl (BIYFIY)

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    #  Species Formula
  7968 Hg(I)HgO (HGFLAC10)C4O4F6Hg2
  7969 (mu-2-fluoro)-tetrakis(trifluoromethyl)-mercury_(TUQSUT) (Geo)C4F14Hg2
  7970 Hg(II)CCl (CLHGMA) (Geo)CH2Cl2Hg2
  7971 Hg(II)CCl (CLHGMA)CH2Cl2Hg2
  7972 Hg(II)PCl3 (MPHGCL10) (Geo)C6H18P2Cl4Hg2
  7973 Hg(II)Cl4(2-) (DEYMUP) (Geo)Cl6Hg2
  7974 Hg(II)Cl4(2-) (DEYMUP)Cl6Hg2
  7975 Hg(II)NI2 (EWOREN) (Geo)C4H4N2I4Hg2
  7976 Hg(II)NI2 (EWOREN)C4H4N2I4Hg2
  7977 Hg(II)CCl (BIYFIY) (Geo)HC2OCl3Hg3
  7978 Hg(II)CCl (BIYFIY) HC2OCl3Hg3
  7979 Hg(II)CBr (BIYFOE) (Geo)HC2OBr3Hg3
  7980 Hg(II)CBr (BIYFOE)HC2OBr3Hg3
  7981 Thallium (+++)Tl
  7982 Thallium, dicationTl
  7983 Thallium, cationTl
  7984 Thallium, atomTl
  7985 Tl(III)C2(+) (DMTLAZ) (Geo)C2H6Tl
  7986 Tl(III)C2(+) (DMTLAZ)C2H6Tl
  7987 Tl(III)C3 (TMETTL) (Geo)C3H9Tl
  7988 Tl(III)C3 (TMETTL)C3H9Tl


ΔHf: -42.3 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PM7
Hg(II)CCl (BIYFIY)
 H=-42.3 HR=PW91D
 Hg     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.28082727 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.03088165 +1  179.9697509 +1    0.0000000 +0     1     2     0
 Cl     4.31353508 +1  109.3292919 +1 -137.2422605 +1     3     1     2
 Cl     4.31685434 +1  108.0926005 +1  118.4451301 +1     3     1     4
  C     1.50279042 +1  110.8588043 +1  119.1811783 +1     3     1     5
  O     1.21269407 +1  120.2034061 +1 -118.0685092 +1     6     3     1
  H     1.10141807 +1  120.6630906 +1  179.9452155 +1     6     3     7
 Hg     2.03161793 +1  109.1508212 +1  122.8175310 +1     3     1     6
 Hg     2.03859960 +1  108.8855913 +1  119.0408931 +1     3     1     9