Accuracy

tl(iii)cl5(2-) (dakwui)   8041 Tl(III)Cl5(2-) (DAKWUI)

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    #  Species Formula
  8031 Thallium chloride, cationClTl
  8032 Thallium chlorideClTl
  8033 Thallium chloride (Geo)ClTl
  8034 [Tl(III)Cl(H2O)5](2+)H10O5ClTl
  8035 [Tl(III)Cl(H2O)5](2+) (Geo)H10O5ClTl
  8036 trans-Tl(III)Cl2(H2O)4(+)H8O4Cl2Tl
  8037 trans-Tl(III)Cl2(H2O)4(+) (Geo)H8O4Cl2Tl
  8038 Tl(III)Cl4(-) (ENCOTL) (Geo)Cl4Tl
  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


ΔHf: -155.2 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)Cl5(2-) (DAKWUI)
 H=-155.2 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.46807177 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.49201321 +1   89.9669123 +1    0.0000000 +0     1     2     0
 Cl     2.49201029 +1   89.9650673 +1 -179.7465236 +1     1     2     3
 Cl     2.46827800 +1  120.5478767 +1   89.7821449 +1     1     2     4
 Cl     2.46745366 +1  119.5509235 +1  179.9615405 +1     1     2     5