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

(tl(iii)i(h2o)5)(2plus)   8062 [Tl(III)I(H2O)5](2+)

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    #  Species Formula
  8052 Tl(III)N2Br3 (CEJMOT) (Geo)C10H10N2Br3Tl
  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


ΔHf: 174.8 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=2 PULAY PM7
[Tl(III)I(H2O)5](2+)
 H=174.8 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I    43.10129917 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.71966587 +1   50.2530665 +1    0.0000000 +0     1     2     0
  O     2.60233411 +1  128.3808993 +1   69.3236860 +1     1     2     3
  O     2.72925425 +1   63.2464629 +1   89.4119535 +1     1     2     4
  O     2.72160252 +1  120.8385036 +1  107.3151471 +1     1     2     5
  O     4.70964215 +1  145.9241859 +1 -164.8584825 +1     1     2     6
  H     0.95795300 +1  129.8143839 +1  -45.4218452 +1     4     1     2
  H     0.97683319 +1  124.7062496 +1 -175.0406614 +1     4     1     8
  H     0.96421982 +1  126.2712340 +1  142.1016734 +1     6     1     2
  H     0.96400948 +1  128.6699907 +1  174.2847459 +1     6     1    10
  H     0.96445746 +1  128.0759494 +1  -97.2581310 +1     3     1     2
  H     0.96395436 +1  127.0784208 +1  176.6162118 +1     3     1    12
  H     0.96384906 +1  126.3415665 +1 -100.8292637 +1     5     1     2
  H     0.96387508 +1  128.7887201 +1 -179.0352525 +1     5     1    14
  H     0.95973005 +1  127.4071454 +1  -88.0989175 +1     7     1     4
  H     0.95964202 +1  126.4795671 +1 -179.6363450 +1     7     1    16