Accuracy

trans-tl(iii)cl2(h2o)4(plus)r   8037 trans-Tl(III)Cl2(H2O)4(+) (Geo)

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    #  Species Formula
  8027 Tl(III)S4(-) (TUBMIM) (Geo)C12H8S4Tl
  8028 Tl(III)S4(-) (TUBMIM)C12H8S4Tl
  8029 Tl(III)S6 (MSCTHL) (Geo)C9H18N3S6Tl
  8030 Tl(III)S6 (MSCTHL)C9H18N3S6Tl
  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


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)Cl2(H2O)4(+)
 <Tl-Cl> <Tl-O> GR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.52433700 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.65591800 +1  125.6256952 +1    0.0000000 +0     1     2     0
  O     2.43297211 +1   83.0338987 +1  -51.3257987 +1     1     2     3
  O     2.38885606 +1   90.1102942 +1  107.5892185 +1     1     2     4
  O     2.52822708 +1   84.6883738 +1 -174.8661585 +1     1     2     5
 Cl     2.39856061 +1   85.6467093 +1  159.1911665 +1     1     6     2
  H     0.98340913 +1  109.2161283 +1  -96.7985598 +1     4     1     2
  H     0.97907614 +1  114.5172038 +1  115.6352690 +1     4     1     8
  H     0.97321302 +1  118.3059707 +1 -158.8312458 +1     6     1     2
  H     0.97231507 +1  119.8187822 +1  129.7961261 +1     6     1    10
  H     0.97099895 +1  108.2056190 +1  -55.2142177 +1     3     1     2
  H     0.96959547 +1  119.8606382 +1 -120.2237739 +1     3     1    12
  H     0.98502511 +1  107.5422540 +1 -125.7170385 +1     5     1     2
  H     0.97587276 +1  117.6282294 +1 -117.3763025 +1     5     1    14