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

(tl(iii)f(h2o)5)(2plus)r   8018 [Tl(III)F(H2O)5](2+) (Geo)

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    #  Species Formula
  8008 Tl(III)(H2O)6 (Geo)H12O6Tl
  8009 Thallium(III) tris-acetate (Geo)C6H9O6Tl
  8010 Thallium(III) tris-acetateC6H9O6Tl
  8011 Tl(III)O8(-) (THACTH) (Geo)C8H12O8Tl
  8012 Tl(III)O8(-) (THACTH)C8H12O8Tl
  8013 Thallium(III)(EDTA) (Geo)C10H12N2O8Tl
  8014 Thallium(III)(EDTA)C10H12N2O8Tl
  8015 Thallium fluorideFTl
  8016 Thallium fluoride (TlF) (Geo)FTl
  8017 [Tl(III)F(H2O)5](2+)H10O5FTl
  8018 [Tl(III)F(H2O)5](2+) (Geo) H10O5FTl
  8019 trans-Tl(III)F2(H2O)4(+)H8O4F2Tl
  8020 trans-Tl(III)F2(H2O)4(+) (Geo)H8O4F2Tl
  8021 Tl(I)O6F3 (EMAPAJ) (Geo)C12H24O6F6PTl
  8022 Tl(I)S2 (MDTCTL) (Geo)C3H6NS2Tl
  8023 Tl(I)S2 (MDTCTL)C3H6NS2Tl
  8024 Tl(I)S3(+) (SITYAV) (Geo)C6H12S3Tl
  8025 Tl(I)S3(+) (SITYAV)C6H12S3Tl
  8026 Tl(III)O3S3 (JIVQEK) (Geo)C15H12N3O3S3Tl
  8027 Tl(III)O3S3 (JIVQEK)C15H12N3O3S3Tl
  8028 Tl(III)S4(-) (TUBMIM) (Geo)C12H8S4Tl


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)F(H2O)5](2+)
 <Tl-F> <Tl-O> GR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  F     2.20070100 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.51679200 +1  103.8784583 +1    0.0000000 +0     1     2     0
  O     2.36931715 +1  123.2901525 +1   69.6202495 +1     1     2     3
  O     2.45621165 +1   87.8814470 +1  104.7055598 +1     1     2     4
  O     2.36882694 +1  119.9074496 +1  112.1042357 +1     1     2     5
  O     2.34666809 +1   69.1663951 +1  153.6565119 +1     1     6     2
  H     0.98628161 +1  120.6707468 +1   27.8029851 +1     4     1     2
  H     0.99466437 +1  113.3345649 +1 -123.5912654 +1     4     1     8
  H     0.98799363 +1  116.3430027 +1 -152.6274999 +1     6     1     2
  H     0.98504823 +1  121.3900080 +1  128.8513900 +1     6     1    10
  H     0.98091052 +1  121.9547164 +1    6.8866736 +1     3     1     2
  H     0.98241116 +1  116.1134602 +1 -128.4321521 +1     3     1    12
  H     0.98202445 +1  121.7214390 +1   68.9593587 +1     5     1     2
  H     0.98173862 +1  122.1257124 +1 -135.8994447 +1     5     1    14
  H     0.99508251 +1  113.6605951 +1   55.9964082 +1     7     1     3
  H     0.99651068 +1  112.9707929 +1  116.8164020 +1     7     1    16