Accuracy

tl(iii)s4br(2-) (bihhuv)   8048 Tl(III)S4Br(2-) (BIHHUV)

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    #  Species Formula
  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
  8056 Tl(III)Br5(2-) (BAQWUL)Br5Tl
  8057 Tl(III)Br6(3-) (FEQXII) (Geo)Br6Tl
  8058 Tl(III)Br6(3-) (FEQXII)Br6Tl


ΔHf: 106.0 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)S4Br(2-) (BIHHUV)
 H=106.0 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.63606743 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.59594017 +1   95.0614365 +1    0.0000000 +0     1     2     0
  S     2.54816801 +1  116.7107277 +1  -86.0885234 +1     1     2     3
  S     2.60060583 +1   94.9736774 +1  -93.9323623 +1     1     2     4
  S     2.55126930 +1  116.2449563 +1  -85.5267479 +1     1     2     5
  C     1.73078299 +1   99.9212506 +1 -109.4172271 +1     3     1     2
  C     1.35796947 +1  127.1571223 +1   -6.2688068 +1     7     3     1
  C     1.42067132 +1  111.4184674 +1  179.9687007 +1     7     3     8
  N     1.16057174 +1  141.0731164 +1 -179.7273646 +1     9     3     7
  C     1.41716038 +1  121.8392038 +1  179.8747896 +1     8     7     3
  N     1.16095390 +1  152.2696395 +1 -179.5040120 +1    11     7     8
  C     1.72988304 +1   99.5921591 +1 -104.1518013 +1     5     1     2
  C     1.35827280 +1  127.0091672 +1  -10.5641899 +1    13     5     1
  C     1.42068969 +1  111.4886853 +1  179.8004464 +1    13     5    14
  N     1.16058016 +1  141.0426931 +1 -179.6249903 +1    15     5    13
  C     1.41691923 +1  121.9054012 +1  179.6215384 +1    14    13     5
  N     1.16100915 +1  152.3130742 +1 -179.4346515 +1    17    13    14