Accuracy

(tl(iii)f(h2o)5)(2plus)   8016 [Tl(III)F(H2O)5](2+)

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    #  Species Formula
  8006 Tl(III)(H2O)6H12O6Tl
  8007 Tl(III)(H2O)6 (Geo)H12O6Tl
  8008 Thallium(III) tris-acetate (Geo)C6H9O6Tl
  8009 Thallium(III) tris-acetateC6H9O6Tl
  8010 Tl(III)O8(-) (THACTH) (Geo)C8H12O8Tl
  8011 Tl(III)O8(-) (THACTH)C8H12O8Tl
  8012 Thallium(III)(EDTA) (Geo)C10H12N2O8Tl
  8013 Thallium(III)(EDTA)C10H12N2O8Tl
  8014 Thallium fluorideFTl
  8015 Thallium fluoride (TlF) (Geo)FTl
  8016 [Tl(III)F(H2O)5](2+) H10O5FTl
  8017 [Tl(III)F(H2O)5](2+) (Geo)H10O5FTl
  8018 trans-Tl(III)F2(H2O)4(+)H8O4F2Tl
  8019 trans-Tl(III)F2(H2O)4(+) (Geo)H8O4F2Tl
  8020 Tl(I)O6F3 (EMAPAJ) (Geo)C12H24O6F6PTl
  8021 Tl(I)S2 (MDTCTL) (Geo)C3H6NS2Tl
  8022 Tl(I)S2 (MDTCTL)C3H6NS2Tl
  8023 Tl(I)S3(+) (SITYAV) (Geo)C6H12S3Tl
  8024 Tl(I)S3(+) (SITYAV)C6H12S3Tl
  8025 Tl(III)O3S3 (JIVQEK) (Geo)C15H12N3O3S3Tl
  8026 Tl(III)O3S3 (JIVQEK)C15H12N3O3S3Tl


ΔHf: 162.6 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)F(H2O)5](2+)
 H=162.6 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  F     2.12330446 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.36240755 +1  127.6147326 +1    0.0000000 +0     1     2     0
  O     2.41236875 +1   92.3475151 +1   80.7111283 +1     1     2     3
  O     2.41433584 +1   99.8466051 +1   86.7859328 +1     1     2     4
  O     2.39343672 +1  106.7921542 +1  117.2172380 +1     1     2     5
  O     2.35179272 +1   68.7030291 +1  160.0981568 +1     1     6     2
  H     0.97793518 +1  122.5490166 +1   -0.6798620 +1     4     1     2
  H     0.97267986 +1  129.8327635 +1 -163.2375680 +1     4     1     8
  H     0.98348293 +1  118.3596526 +1 -137.6566477 +1     6     1     2
  H     0.98389811 +1  122.3882523 +1  133.6683147 +1     6     1    10
  H     0.98784429 +1  119.2176556 +1   35.4611904 +1     3     1     2
  H     0.99321308 +1  113.3095965 +1 -122.1429485 +1     3     1    12
  H     0.98462899 +1  120.6782134 +1   57.8257243 +1     5     1     2
  H     0.98420924 +1  119.6108013 +1 -131.1941921 +1     5     1    14
  H     0.99122740 +1  115.1263769 +1   30.6158472 +1     7     1     3
  H     0.99554168 +1  113.9100323 +1  119.6652807 +1     7     1    16