PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

hg(ii)cbr (biyfoe)   7981 Hg(II)CBr (BIYFOE)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  7971 Hg(II)CCl (CLHGMA) (Geo)CH2Cl2Hg2
  7972 Hg(II)CCl (CLHGMA)CH2Cl2Hg2
  7973 Hg(II)PCl3 (MPHGCL10) (Geo)C6H18P2Cl4Hg2
  7974 Hg(II)Cl4(2-) (DEYMUP) (Geo)Cl6Hg2
  7975 Hg(II)Cl4(2-) (DEYMUP)Cl6Hg2
  7976 Hg(II)NI2 (EWOREN) (Geo)C4H4N2I4Hg2
  7977 Hg(II)NI2 (EWOREN)C4H4N2I4Hg2
  7978 Hg(II)CCl (BIYFIY) (Geo)HC2OCl3Hg3
  7979 Hg(II)CCl (BIYFIY)HC2OCl3Hg3
  7980 Hg(II)CBr (BIYFOE) (Geo)HC2OBr3Hg3
  7981 Hg(II)CBr (BIYFOE) HC2OBr3Hg3
  7982 Thallium (+++)Tl
  7983 Thallium, dicationTl
  7984 Thallium, cationTl
  7985 Thallium, atomTl
  7986 Tl(III)C2(+) (DMTLAZ) (Geo)C2H6Tl
  7987 Tl(III)C2(+) (DMTLAZ)C2H6Tl
  7988 Tl(III)C3 (TMETTL) (Geo)C3H9Tl
  7989 Tl(III)C3 (TMETTL)C3H9Tl
  7990 Cyclopentadienyl thallium (Geo)C5H5Tl
  7991 Thallium cyclopentadienylC5H5Tl


ΔHf: -27.1 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)CBr (BIYFOE)
 H=-27.1 HR=PW91D
 Hg     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.03770933 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.40361698 +1  179.8644499 +1  180.0000000 +0     1     2     0
 Br     4.43829786 +1  109.4774705 +1 -153.9561029 +1     2     1     3
 Br     4.44899044 +1  108.1406374 +1  118.1380156 +1     2     1     4
  C     1.49657455 +1  111.0778866 +1  118.7905028 +1     2     1     5
  O     1.21481645 +1  120.0543032 +1 -118.0109828 +1     6     2     1
  H     1.10138095 +1  121.1298632 +1  179.9162894 +1     6     2     7
 Hg     2.03409939 +1  109.2189509 +1  123.4263589 +1     2     1     6
 Hg     2.04607090 +1  108.9020993 +1  119.0590016 +1     2     1     9