Accuracy

thallium(iii) tris-acetate   8009 Thallium(III) tris-acetate

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    #  Species Formula
  7999 Tl(III)C2O2 (MTLACA)C7H13O2Tl
  8000 Thallium tris-8-quinolinol (Geo)C27H18N3O3Tl
  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-acetate C6H9O6Tl
  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


ΔHf: -232.9 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.
  
 PM7
Thallium(III) tris-acetate
 H=-232.9 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.31200845 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.16377747 +1   62.2172648 +1    0.0000000 +0     2     1     0
  O     2.31326407 +1  127.7950331 +1  -74.0147242 +1     1     2     3
  O     2.16412701 +1   62.1418957 +1  -75.3090682 +1     4     1     2
  O     2.31553046 +1  100.2061464 +1 -156.0736638 +1     1     2     4
  O     2.16337701 +1   62.0807654 +1 -127.4785099 +1     6     1     2
  C     1.26729618 +1   31.4091922 +1 -179.9736927 +1     7     6     1
  C     1.48656269 +1  121.5199216 +1 -179.8583989 +1     8     7     6
  C     1.26767985 +1   93.6043852 +1    0.0041013 +1     2     1     3
  C     1.48669857 +1  121.4205879 +1 -179.8563638 +1    10     2     1
  C     1.26775875 +1   93.5194290 +1   -0.0528454 +1     4     1     5
  C     1.48666205 +1  121.3339596 +1  179.7716067 +1    12     4     1
  H     1.10190077 +1  111.7522455 +1   -6.1915906 +1     9     8     7
  H     1.10304172 +1  110.7008308 +1  120.4030628 +1     9     8    14
  H     1.10267799 +1  110.9869929 +1  118.6071858 +1     9     8    15
  H     1.10310905 +1  110.6103763 +1  110.0072013 +1    11    10     2
  H     1.10255638 +1  111.0824989 +1  118.6747778 +1    11    10    17
  H     1.10188521 +1  111.7269065 +1  121.1281704 +1    11    10    18
  H     1.10223326 +1  111.3837424 +1   35.3202119 +1    13    12     4
  H     1.10333758 +1  110.4437492 +1 -119.0167589 +1    13    12    20
  H     1.10199750 +1  111.5914914 +1 -119.5420136 +1    13    12    21