Accuracy

tl(iii)br6(3-) (feqxii)   8058 Tl(III)Br6(3-) (FEQXII)

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    #  Species Formula
  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
  8065 Tl(III)I4(-) (BOKHUE) (Geo)I4Tl
  8066 Tl(III)I4(-) (BOKHUE)I4Tl
  8067 Thallium fluoride dimer (Geo)F2Tl2
  8068 Thallium chloride dimerCl2Tl2


ΔHf: -56.0 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=-3 PM7
Tl(III)Br6(3-) (FEQXII)
 H=-56.0 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.73022225 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.73030885 +1   89.9665509 +1    0.0000000 +0     1     2     0
 Br     2.73021238 +1   89.9781984 +1  -90.0339284 +1     1     2     3
 Br     2.73015196 +1   89.9917828 +1 -179.9512847 +1     1     4     2
 Br     2.73010683 +1   90.0381268 +1  -89.9964449 +1     1     2     4
 Br     2.73017241 +1   90.0183436 +1  -89.9726154 +1     1     2     6