Accuracy

tl(iii)o8(-) (thacth)   8011 Tl(III)O8(-) (THACTH)

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    #  Species Formula
  8001 Thallium tris-8-quinolinolC27H18N3O3Tl
  8002 TlOH.3(H2O)H7O4Tl
  8003 TlOH.3(H2O) (Geo)H7O4Tl
  8004 Tl(I)(H2O)4H8O4Tl
  8005 Tl(I)(H2O)4 (Geo)H8O4Tl
  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


ΔHf: -395.1 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
Tl(III)O8(-) (THACTH)
 H=-395.1 HR=PW91D
  H     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Tl     4.74453967 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.36809946 +1   25.6216305 +1    0.0000000 +0     2     1     0
  O     2.17476037 +1   63.4326959 +1   28.0097638 +1     3     2     1
  O     2.36891210 +1  115.4598399 +1  110.9674275 +1     2     1     3
  O     2.17560852 +1   63.3939218 +1  -83.1325722 +1     5     2     1
  O     2.36988500 +1  101.7419136 +1   88.4133161 +1     2     1     5
  O     2.17489891 +1   63.3452761 +1   62.2962694 +1     7     2     1
  O     2.36832013 +1  105.6638447 +1  128.0482337 +1     2     1     7
  O     2.17517754 +1   63.4143006 +1 -170.8881585 +1     9     2     1
  C     1.25849536 +1   93.6354403 +1    0.1587248 +1     3     2     4
  C     1.09656385 +1   57.3682558 +1  -82.8927909 +1     1     2     3
  C     1.25869105 +1   30.1632007 +1 -179.5441354 +1     6     5     2
  C     1.50339957 +1  120.0739028 +1  179.8427897 +1    13     6     5
  C     1.25834154 +1   30.1989711 +1  179.9908801 +1     8     7     2
  C     1.50304931 +1  120.3311762 +1 -179.6308634 +1    15     8     7
  C     1.25808010 +1   30.1884909 +1 -179.5316871 +1    10     9     2
  C     1.50322904 +1  120.3390350 +1  179.8097987 +1    17    10     9
  H     1.09625955 +1  108.6209626 +1 -122.1910613 +1    12     1     2
  H     1.09665790 +1  107.8329305 +1 -117.9560711 +1    12     1    19
  H     1.09614333 +1  110.4792428 +1   48.3212236 +1    14    13     6
  H     1.09679201 +1  109.9306039 +1 -119.0564844 +1    14    13    21
  H     1.09647207 +1  111.0047716 +1 -120.0095278 +1    14    13    22
  H     1.09579773 +1  111.1169144 +1  -16.4811677 +1    16    15     8
  H     1.09708099 +1  109.8257070 +1  119.9877690 +1    16    15    24
  H     1.09666645 +1  110.5395435 +1  118.9125583 +1    16    15    25
  H     1.09662529 +1  110.4408582 +1  132.8857463 +1    18    17    10
  H     1.09572534 +1  111.1561963 +1 -121.0603393 +1    18    17    27
  H     1.09719364 +1  109.8458063 +1 -120.1314694 +1    18    17    28