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

trans-tl(iii)f2(h2o)4(plus)r   8020 trans-Tl(III)F2(H2O)4(+) (Geo)

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    #  Species Formula
  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
  8029 Tl(III)S4(-) (TUBMIM)C12H8S4Tl
  8030 Tl(III)S6 (MSCTHL) (Geo)C9H18N3S6Tl


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(+)
 <Tl-F> <Tl-O> GR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  F     2.20121400 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.55765500 +1   75.8828474 +1    0.0000000 +0     1     2     0
  O     2.41882600 +1  110.9895722 +1   58.3563472 +1     1     2     3
  O     2.39170642 +1   82.4854323 +1   63.4231768 +1     1     2     4
  O     2.43087587 +1   96.5157243 +1   96.4925336 +1     1     2     5
  F     2.04319304 +1   77.8833730 +1 -160.0065479 +1     1     6     2
  H     0.98232817 +1  110.0588808 +1  -62.8727641 +1     4     1     2
  H     0.97954542 +1  113.8710569 +1 -116.4054153 +1     4     1     8
  H     0.97258810 +1  118.1501411 +1  172.0613631 +1     6     1     2
  H     0.96844530 +1  122.9371998 +1 -135.8313546 +1     6     1    10
  H     0.97019919 +1  120.1043888 +1 -124.6703078 +1     3     1     2
  H     0.97169449 +1  118.1940604 +1  130.4047326 +1     3     1    12
  H     0.97747054 +1  116.4469493 +1   16.4932248 +1     5     1     2
  H     0.98015769 +1  112.7836400 +1 -121.0090082 +1     5     1    14