Accuracy

trans-tl(iii)i2(h2o)4(plus)   8063 trans-Tl(III)I2(H2O)4(+)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  8053 Tl(III)Br4(-) (CAFSUX) (Geo)Br4Tl
  8054 Tl(III)Br4(-) (CAFSUX)Br4Tl
  8055 Tl(III)Br5(2-) (BAQWUL) (Geo)Br5Tl
  8056 Tl(III)Br5(2-) (BAQWUL)Br5Tl
  8057 Tl(III)Br6(3-) (FEQXII) (Geo)Br6Tl
  8058 Tl(III)Br6(3-) (FEQXII)Br6Tl
  8059 Thallium iodideITl
  8060 Thallium iodide (Geo)ITl
  8061 [Tl(III)I(H2O)5](2+)H10O5ITl
  8062 [Tl(III)I(H2O)5](2+) (Geo)H10O5ITl
  8063 trans-Tl(III)I2(H2O)4(+) H8O4I2Tl
  8064 trans-Tl(III)I2(H2O)4(+) (Geo)H8O4I2Tl
  8065 Tl(III)I4(-) (BOKHUE) (Geo)I4Tl
  8066 Tl(III)I4(-) (BOKHUE)I4Tl
  8067 Thallium fluoride dimer (Geo)F2Tl2
  8068 Thallium chloride dimerCl2Tl2
  8069 Lead, cationPb
  8070 Lead, atomPb
  8071 Lead hydrideHPb
  8072 Lead hydride (Geo)HPb
  8073 Lead tetrahydride (plumbane)H4Pb


ΔHf: -31.4 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.
  
 CHARGE=1 PM7
trans-Tl(III)I2(H2O)4(+)
 H=-31.4 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     2.93670875 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.42547524 +1   95.0551603 +1    0.0000000 +0     1     2     0
  O     4.31047437 +1  126.0852707 +1   15.6398570 +1     1     2     3
  O     4.13815776 +1   68.3920131 +1 -103.1899855 +1     1     2     4
  O     2.33848901 +1  101.5252164 +1   17.0836445 +1     1     2     5
  I     2.94469873 +1   97.0652794 +1  169.2741392 +1     1     6     2
  H     0.96092200 +1  125.4501894 +1 -121.1808065 +1     4     1     2
  H     0.96031898 +1  127.8386801 +1 -171.7132952 +1     4     1     8
  H     0.99890471 +1  113.2048622 +1  -27.7424320 +1     6     1     2
  H     0.98058073 +1  108.3398374 +1  114.2993954 +1     6     1    10
  H     0.99422077 +1  115.3333920 +1  158.4704691 +1     3     1     2
  H     0.96864183 +1  118.5497166 +1 -124.3417679 +1     3     1    12
  H     0.96209754 +1  118.3083043 +1 -109.2698758 +1     5     1     2
  H     0.96094929 +1  135.5829287 +1  176.8279372 +1     5     1    14