Accuracy

tl(iii)(h2o)6   8006 Tl(III)(H2O)6

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    #  Species Formula
  7996 Tl(III)N4C2(+) (LUWWIJ)C8H18N6Tl
  7997 TlBO2 (Geo)BO2Tl
  7998 Tl(III)C2O2 (MTLACA) (Geo)C7H13O2Tl
  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)6 H12O6Tl
  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


ΔHf: 498.7 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=3 PM7
Tl(III)(H2O)6
 H=498.7 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.33293243 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.33270067 +1   89.7024286 +1    0.0000000 +0     1     2     0
  O     2.33305402 +1   92.3622733 +1   89.4670227 +1     1     2     3
  O     2.33290234 +1   90.3154742 +1   89.2905035 +1     1     2     4
  O     2.33241039 +1   87.9844232 +1   90.2533949 +1     1     2     5
  O     2.33308042 +1  176.8638318 +1   -0.8864328 +1     1     2     6
  H     0.98932579 +1  126.6283128 +1   -0.7827887 +1     2     1     3
  H     0.98915282 +1  126.7810288 +1 -174.0227078 +1     2     1     8
  H     0.98893855 +1  126.9152863 +1   93.7529771 +1     7     1     6
  H     0.98904714 +1  126.6310673 +1  178.2837111 +1     7     1    10
  H     0.98928495 +1  126.9329878 +1   -1.5077913 +1     4     1     2
  H     0.98925581 +1  126.7336771 +1 -179.6792492 +1     4     1    12
  H     0.98870205 +1  126.7412055 +1  178.2967002 +1     6     1     2
  H     0.98880041 +1  126.6977382 +1 -178.9856321 +1     6     1    14
  H     0.98896947 +1  126.8200579 +1   93.0227002 +1     3     1     2
  H     0.98922065 +1  126.7445962 +1  178.6663466 +1     3     1    16
  H     0.98909031 +1  126.7539015 +1   83.7315879 +1     5     1     2
  H     0.98884733 +1  126.7807978 +1 -177.9894864 +1     5     1    18