Accuracy

tl(iii)br5(2-) (baqwul)   8056 Tl(III)Br5(2-) (BAQWUL)

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    #  Species Formula
  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
  8065 Tl(III)I4(-) (BOKHUE) (Geo)I4Tl
  8066 Tl(III)I4(-) (BOKHUE)I4Tl


ΔHf: -121.9 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 PM7
Tl(III)Br5(2-) (BAQWUL)
 H=-121.9 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.63802790 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.68028248 +1   90.0065831 +1    0.0000000 +0     1     2     0
 Br     2.63808411 +1  120.0206572 +1  -89.9876542 +1     1     2     3
 Br     2.68028523 +1   90.0046920 +1  -89.9835234 +1     1     2     4
 Br     2.63801851 +1  119.9651893 +1  -89.9991111 +1     1     2     5