Accuracy

tloh.3(h2o)   8002 TlOH.3(H2O)

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    #  Species Formula
  7992 Tl(I)N3(+) (DUCDIO)C9H21N3Tl
  7993 Tl(III)N6(3+) (BOWKIH) (Geo)C6H24N6Tl
  7994 Tl(III)N6(3+) (BOWKIH)C6H24N6Tl
  7995 Tl(III)N4C2(+) (LUWWIJ) (Geo)C8H18N6Tl
  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)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


ΔHf: -176.0 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
TlOH.3(H2O)
 H=-176.0 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.20824049 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     3.83442478 +1   39.8671187 +1    0.0000000 +0     1     2     0
  O     2.53595746 +1   82.8856209 +1    3.3033421 +1     1     2     3
  O     3.83124126 +1   42.8716186 +1 -134.8623369 +1     1     2     3
  H     0.93889002 +1  112.7492972 +1 -117.3532442 +1     2     1     3
  H     1.55823395 +1  111.4277833 +1  117.3493604 +1     2     1     6
  H     0.94964760 +1  115.7742509 +1  -83.4968188 +1     3     1     2
  H     0.95647125 +1  121.9478407 +1  140.5302128 +1     4     1     5
  H     1.00787379 +1  104.0346714 +1 -116.7315562 +1     4     1     9
  H     0.94683520 +1  137.2193612 +1   40.2766160 +1     5     1     2
  H     0.97879691 +1   36.2288318 +1  -35.7809741 +1     5     1    11