Accuracy

trans-tl(iii)br2(h2o)4(plus)   8049 trans-Tl(III)Br2(H2O)4(+)

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    #  Species Formula
  8039 Tl(III)Cl4(-) (ENCOTL)Cl4Tl
  8040 Tl(III)Cl5(2-) (DAKWUI) (Geo)Cl5Tl
  8041 Tl(III)Cl5(2-) (DAKWUI)Cl5Tl
  8042 Thallium bromide, cationBrTl
  8043 Thallium bromideBrTl
  8044 Thallium bromide (Geo)BrTl
  8045 [Tl(III)Br(H2O)5](2+)H10O5BrTl
  8046 [Tl(III)Br(H2O)5](2+) (Geo)H10O5BrTl
  8047 Tl(III)S4Br(2-) (BIHHUV) (Geo)C8N4S4BrTl
  8048 Tl(III)S4Br(2-) (BIHHUV)C8N4S4BrTl
  8049 trans-Tl(III)Br2(H2O)4(+) H8O4Br2Tl
  8050 trans-Tl(III)Br2(H2O)4(+) (Geo)H8O4Br2Tl
  8051 Tl(III)N2Br3 (CEJMOT) (Geo)C10H10N2Br3Tl
  8052 Tl(III)N2Br3 (CEJMOT)C10H10N2Br3Tl
  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


ΔHf: -41.4 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)Br2(H2O)4(+)
 H=-41.4 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.57694204 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.39516152 +1   92.5274575 +1    0.0000000 +0     1     2     0
  O     4.05854765 +1   84.6756361 +1   38.7888759 +1     1     2     3
  O     2.36549521 +1  100.6513849 +1   36.0906745 +1     1     2     4
  O     2.50645938 +1   88.1908071 +1   66.0876571 +1     1     2     5
 Br     2.57625454 +1   95.0593635 +1 -157.2683068 +1     1     6     2
  H     0.96833049 +1  115.8933854 +1   -2.8851890 +1     4     1     2
  H     0.96844559 +1  138.1691111 +1 -177.2617523 +1     4     1     8
  H     0.97121082 +1  118.9470410 +1  168.5978021 +1     6     1     2
  H     0.97121817 +1  120.4583288 +1 -132.0129930 +1     6     1    10
  H     0.98112317 +1  113.9952922 +1   78.3496370 +1     3     1     2
  H     0.97125784 +1  118.5614932 +1  125.0649619 +1     3     1    12
  H     0.97751832 +1  112.1842008 +1   58.0560580 +1     5     1     2
  H     0.98281734 +1  113.9157766 +1 -119.8622310 +1     5     1    14