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

(tl(iii)i(h2o)5)(2plus)r   8063 [Tl(III)I(H2O)5](2+) (Geo)

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    #  Species Formula
  8053 Tl(III)N2Br3 (CEJMOT)C10H10N2Br3Tl
  8054 Tl(III)Br4(-) (CAFSUX) (Geo)Br4Tl
  8055 Tl(III)Br4(-) (CAFSUX)Br4Tl
  8056 Tl(III)Br5(2-) (BAQWUL) (Geo)Br5Tl
  8057 Tl(III)Br5(2-) (BAQWUL)Br5Tl
  8058 Tl(III)Br6(3-) (FEQXII) (Geo)Br6Tl
  8059 Tl(III)Br6(3-) (FEQXII)Br6Tl
  8060 Thallium iodideITl
  8061 Thallium iodide (Geo)ITl
  8062 [Tl(III)I(H2O)5](2+)H10O5ITl
  8063 [Tl(III)I(H2O)5](2+) (Geo) H10O5ITl
  8064 trans-Tl(III)I2(H2O)4(+)H8O4I2Tl
  8065 trans-Tl(III)I2(H2O)4(+) (Geo)H8O4I2Tl
  8066 Tl(III)I4(-) (BOKHUE) (Geo)I4Tl
  8067 Tl(III)I4(-) (BOKHUE)I4Tl
  8068 Thallium fluoride dimer (Geo)F2Tl2
  8069 Thallium chloride dimerCl2Tl2
  8070 Lead, cationPb
  8071 Lead, atomPb
  8072 Lead hydrideHPb
  8073 Lead hydride (Geo)HPb


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=2 PULAY PM7
[Tl(III)I(H2O)5](2+)
 <Tl-I> <Tl-O> GR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     2.89687400 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.63308900 +1   80.4640686 +1    0.0000000 +0     1     2     0
  O     2.52353155 +1  146.9324624 +1   90.7908867 +1     1     2     3
  O     2.81882047 +1   77.6775920 +1   82.5431402 +1     1     2     4
  O     2.54956595 +1  140.6972512 +1   83.9717711 +1     1     2     5
  O     4.25578881 +1  176.1574242 +1  -60.2610162 +1     1     2     3
  H     0.97017978 +1  135.0546018 +1   20.0370999 +1     4     1     2
  H     0.97142259 +1  117.9543551 +1  161.7623471 +1     4     1     8
  H     0.97978363 +1  115.9064960 +1  176.6280699 +1     6     1     2
  H     0.96224193 +1  137.7104787 +1  173.6547400 +1     6     1    10
  H     0.97438583 +1  109.8758093 +1 -176.0052536 +1     3     1     2
  H     0.96558348 +1  146.1316298 +1 -173.5786997 +1     3     1    12
  H     0.97042650 +1  103.6546478 +1 -165.9695073 +1     5     1     2
  H     0.96440827 +1  151.4082838 +1 -165.0419000 +1     5     1    14
  H     0.96702852 +1  114.5609368 +1   -4.3918149 +1     7     1     3
  H     0.97225971 +1  140.8815715 +1 -177.1380788 +1     7     1    16