Accuracy

tl(iii)n2br3 (cejmot)   8052 Tl(III)N2Br3 (CEJMOT)

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    #  Species Formula
  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
  8059 Thallium iodideITl
  8060 Thallium iodide (Geo)ITl
  8061 [Tl(III)I(H2O)5](2+)H10O5ITl
  8062 [Tl(III)I(H2O)5](2+) (Geo)H10O5ITl


ΔHf: 27.0 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.
  
 PM7
Tl(III)N2Br3 (CEJMOT)
 H=27.0 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.56223267 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.58258667 +1  117.6774980 +1    0.0000000 +0     1     2     0
 Br     2.58183819 +1  116.8506485 +1 -179.6011372 +1     1     2     3
  N     2.25134396 +1  100.2334677 +1  -90.4936165 +1     1     2     4
  N     2.25824591 +1   99.9852416 +1 -179.5496479 +1     1     2     5
  C     1.35010636 +1  118.6230766 +1  177.7531376 +1     5     1     2
  C     1.34839196 +1  121.5160824 +1 -179.7985421 +1     5     1     7
  C     1.39951457 +1  121.4315391 +1  179.7040835 +1     8     5     1
  C     1.39890241 +1  121.4118388 +1 -179.5957172 +1     7     5     1
  C     1.39308998 +1  119.1087319 +1   -0.1381236 +1    10     7     5
  C     1.34998996 +1  118.5504303 +1 -179.3535861 +1     6     1     2
  C     1.34832957 +1  121.6027976 +1 -179.5938973 +1     6     1    12
  C     1.39898224 +1  121.4172780 +1 -179.6060311 +1    12     6     1
  C     1.39953370 +1  121.4534909 +1  179.6087323 +1    13     6     1
  C     1.39280412 +1  119.0970399 +1   -0.0151244 +1    15    13     6
  H     1.10011321 +1  117.9949706 +1  179.9893308 +1     7     5    10
  H     1.09966894 +1  118.0326118 +1  179.9023897 +1     8     5     9
  H     1.08856139 +1  119.9316939 +1  179.9316533 +1     9     8     5
  H     1.08840596 +1  119.9342499 +1 -179.9408569 +1    10     7    11
  H     1.09075498 +1  120.4584680 +1  179.9994050 +1    11    10     7
  H     1.09995659 +1  117.9809645 +1 -179.9992073 +1    12     6    14
  H     1.09956911 +1  117.9864170 +1  179.9795701 +1    13     6    15
  H     1.08835167 +1  119.9475223 +1 -179.9944802 +1    14    12     6
  H     1.08850392 +1  119.9453724 +1 -179.9878215 +1    15    13    16
  H     1.09073584 +1  120.4742216 +1 -179.9959400 +1    16    15    13