PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

(tl(iii)br(h2o)5)(2plus)r   8047 [Tl(III)Br(H2O)5](2+) (Geo)

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    #  Species Formula
  8037 trans-Tl(III)Cl2(H2O)4(+)H8O4Cl2Tl
  8038 trans-Tl(III)Cl2(H2O)4(+) (Geo)H8O4Cl2Tl
  8039 Tl(III)Cl4(-) (ENCOTL) (Geo)Cl4Tl
  8040 Tl(III)Cl4(-) (ENCOTL)Cl4Tl
  8041 Tl(III)Cl5(2-) (DAKWUI) (Geo)Cl5Tl
  8042 Tl(III)Cl5(2-) (DAKWUI)Cl5Tl
  8043 Thallium bromide, cationBrTl
  8044 Thallium bromideBrTl
  8045 Thallium bromide (Geo)BrTl
  8046 [Tl(III)Br(H2O)5](2+)H10O5BrTl
  8047 [Tl(III)Br(H2O)5](2+) (Geo) H10O5BrTl
  8048 Tl(III)S4Br(2-) (BIHHUV) (Geo)C8N4S4BrTl
  8049 Tl(III)S4Br(2-) (BIHHUV)C8N4S4BrTl
  8050 trans-Tl(III)Br2(H2O)4(+)H8O4Br2Tl
  8051 trans-Tl(III)Br2(H2O)4(+) (Geo)H8O4Br2Tl
  8052 Tl(III)N2Br3 (CEJMOT) (Geo)C10H10N2Br3Tl
  8053 Tl(III)N2Br3 (CEJMOT)C10H10N2Br3Tl
  8054 Tl(III)Br4(-) (CAFSUX) (Geo)Br4Tl
  8055 Tl(III)Br4(-) (CAFSUX)Br4Tl
  8056 Tl(III)Br5(2-) (BAQWUL) (Geo)Br5Tl
  8057 Tl(III)Br5(2-) (BAQWUL)Br5Tl


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+)
 <Tl-Br> <Tl-O> GR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.73158400 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.60205900 +1  116.3808101 +1    0.0000000 +0     1     2     0
  O     2.40895003 +1  108.6206530 +1  103.1979881 +1     1     2     3
  O     2.43336054 +1  113.0690058 +1   99.4246554 +1     1     2     4
  O     2.51742248 +1   83.7012494 +1   77.2728734 +1     1     2     5
  O     2.32819668 +1  179.0892612 +1 -149.4269512 +1     1     2     6
  H     0.97129449 +1  129.6086959 +1   -7.2361979 +1     4     1     2
  H     0.97326962 +1  123.0897516 +1 -172.0582117 +1     4     1     8
  H     0.97211479 +1  128.8264273 +1 -177.7329738 +1     6     1     2
  H     0.97390650 +1  126.5854213 +1 -174.1893622 +1     6     1    10
  H     0.97666523 +1  122.8917227 +1   82.6127915 +1     3     1     2
  H     0.97561563 +1  123.2445180 +1 -140.4246210 +1     3     1    12
  H     0.97847613 +1  121.7507697 +1   47.0112876 +1     5     1     2
  H     0.97936570 +1  121.1576634 +1 -136.3684746 +1     5     1    14
  H     0.99206312 +1  111.4675797 +1  -11.8861058 +1     7     1     3
  H     0.98974954 +1  115.5088423 +1 -119.4714356 +1     7     1    16