Accuracy

(tl(iii)br(h2o)5)(2plus)   8045 [Tl(III)Br(H2O)5](2+)

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    #  Species Formula
  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
  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


ΔHf: 175.1 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)Br(H2O)5](2+)
 H=175.1 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.74525711 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     4.16047285 +1  142.8498441 +1    0.0000000 +0     1     2     0
  O     2.36627680 +1  118.2649278 +1  140.8273680 +1     1     2     3
  O     2.45941890 +1  104.3048566 +1  110.0494194 +1     1     2     4
  O     2.37938573 +1  107.9115946 +1  124.9891785 +1     1     2     5
  O     2.32901211 +1  170.3662852 +1  -96.1180488 +1     1     2     6
  H     0.97672895 +1  126.4552288 +1  -40.3615839 +1     4     1     2
  H     0.97982375 +1  118.0711536 +1 -141.7347000 +1     4     1     8
  H     0.98662622 +1  122.1550977 +1 -164.6496887 +1     6     1     2
  H     0.96998381 +1  127.6465447 +1 -158.4996023 +1     6     1    10
  H     0.97615208 +1  129.9255977 +1  116.9621379 +1     3     1     2
  H     0.97510531 +1  125.0627640 +1  177.6673525 +1     3     1    12
  H     0.97831026 +1  124.2457700 +1   56.5978887 +1     5     1     2
  H     0.97980621 +1  121.8124485 +1 -140.9082991 +1     5     1    14
  H     0.98789791 +1  113.1586380 +1 -127.8710464 +1     7     1     6
  H     1.00699489 +1  116.8384287 +1  120.7906970 +1     7     1    16