Accuracy

trans-tl(iii)br2(h2o)4(plus)r   8050 trans-Tl(III)Br2(H2O)4(+) (Geo)

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    #  Species Formula
  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
  8060 Thallium iodide (Geo)ITl


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(+)
 <Tl-Br> <Tl-O> GR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.72299700 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.68947500 +1   85.0871596 +1    0.0000000 +0     1     2     0
  O     2.52393342 +1   88.3402598 +1   88.0624317 +1     1     2     3
  O     2.50774469 +1   88.4858902 +1   94.6020730 +1     1     2     4
  O     2.49357295 +1   90.3128087 +1   90.6677918 +1     1     2     5
 Br     2.58729621 +1   91.3787302 +1 -179.4070421 +1     1     6     2
  H     0.96348832 +1  128.9632232 +1   25.2238583 +1     4     1     2
  H     0.96497447 +1  124.5306637 +1  178.5910814 +1     4     1     8
  H     0.96736954 +1  122.9999932 +1 -166.7192372 +1     6     1     2
  H     0.96685104 +1  123.1067062 +1  144.5754490 +1     6     1    10
  H     0.96162810 +1  126.4185143 +1   51.9487309 +1     3     1     2
  H     0.96241778 +1  125.9489966 +1 -163.6567564 +1     3     1    12
  H     0.96542107 +1  126.8402359 +1   -4.5578250 +1     5     1     2
  H     0.96628791 +1  123.5967981 +1 -156.3545917 +1     5     1    14