Accuracy

trans-tl(iii)f2(h2o)4(plus)   8018 trans-Tl(III)F2(H2O)4(+)

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    #  Species Formula
  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
  8027 Tl(III)S4(-) (TUBMIM) (Geo)C12H8S4Tl
  8028 Tl(III)S4(-) (TUBMIM)C12H8S4Tl


ΔHf: -89.8 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=1 PULAY PM7
trans-Tl(III)F2(H2O)4(+)
 H=-89.8 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  F     2.04964807 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.47858957 +1   78.0553390 +1    0.0000000 +0     1     2     0
  O     2.38769152 +1  104.6584087 +1   61.9956966 +1     1     2     3
  O     2.37508202 +1  100.4508766 +1   68.1704203 +1     1     2     4
  O     2.46947042 +1   93.3721291 +1   67.3461936 +1     1     2     5
  F     2.05112952 +1   83.1509448 +1 -148.3892039 +1     1     6     2
  H     0.98449999 +1  110.7693270 +1  -72.4313807 +1     4     1     2
  H     0.97917068 +1  113.8054217 +1 -117.0806312 +1     4     1     8
  H     0.97492768 +1  115.5472552 +1  155.8595037 +1     6     1     2
  H     0.97334942 +1  117.9871264 +1 -125.3768081 +1     6     1    10
  H     0.97400891 +1  117.7598035 +1 -122.9551341 +1     3     1     2
  H     0.97618064 +1  115.9595729 +1  124.6529631 +1     3     1    12
  H     0.98410070 +1  111.1537546 +1   72.2471988 +1     5     1     2
  H     0.98058423 +1  112.6521742 +1 -116.9146794 +1     5     1    14