Accuracy

tl(iii)br4(-) (cafsux)   8054 Tl(III)Br4(-) (CAFSUX)

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    #  Species Formula
  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
  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


ΔHf: -115.6 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
Tl(III)Br4(-) (CAFSUX)
 H=-115.6 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.56080402 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.56077170 +1  109.5096804 +1    0.0000000 +0     1     2     0
 Br     2.56077250 +1  109.4843958 +1 -120.0629269 +1     1     2     3
 Br     2.56078006 +1  109.4346715 +1 -119.9660970 +1     1     2     4