Accuracy

(tl(iii)cl(h2o)5)(2plus)   8034 [Tl(III)Cl(H2O)5](2+)

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    #  Species Formula
  8024 Tl(I)S3(+) (SITYAV)C6H12S3Tl
  8025 Tl(III)O3S3 (JIVQEK) (Geo)C15H12N3O3S3Tl
  8026 Tl(III)O3S3 (JIVQEK)C15H12N3O3S3Tl
  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


ΔHf: 172.3 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)Cl(H2O)5](2+)
 H=172.3 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.47557273 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.38838153 +1  122.7492822 +1    0.0000000 +0     1     2     0
  O     2.45080847 +1   98.9176647 +1  104.7814222 +1     1     2     3
  O     2.39166915 +1  104.0926897 +1   92.2639867 +1     1     2     4
  O     2.44821616 +1   95.8503865 +1   96.2934277 +1     1     2     5
  O     2.33446600 +1  165.1404668 +1 -159.5399516 +1     1     2     6
  H     0.98183960 +1  119.6255781 +1   69.2974232 +1     4     1     2
  H     0.97981857 +1  124.1923877 +1 -136.3388483 +1     4     1     8
  H     0.97911829 +1  123.3813221 +1 -129.8614355 +1     6     1     2
  H     0.98008560 +1  121.8592529 +1  139.4215050 +1     6     1    10
  H     0.98370051 +1  122.1493432 +1   44.4078348 +1     3     1     2
  H     0.98929507 +1  113.9901184 +1 -126.4152510 +1     3     1    12
  H     0.97449484 +1  127.6154551 +1   17.5438896 +1     5     1     2
  H     0.97436742 +1  123.0257571 +1  159.2268477 +1     5     1    14
  H     0.99706635 +1  111.5500408 +1  -28.3980253 +1     7     1     2
  H     0.99682745 +1  112.6476395 +1 -114.5888141 +1     7     1    16