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

tl(i)(h2o)4   8005 Tl(I)(H2O)4

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    #  Species Formula
  7995 Tl(III)N6(3+) (BOWKIH)C6H24N6Tl
  7996 Tl(III)N4C2(+) (LUWWIJ) (Geo)C8H18N6Tl
  7997 Tl(III)N4C2(+) (LUWWIJ)C8H18N6Tl
  7998 TlBO2 (Geo)BO2Tl
  7999 Tl(III)C2O2 (MTLACA) (Geo)C7H13O2Tl
  8000 Tl(III)C2O2 (MTLACA)C7H13O2Tl
  8001 Thallium tris-8-quinolinol (Geo)C27H18N3O3Tl
  8002 Thallium tris-8-quinolinolC27H18N3O3Tl
  8003 TlOH.3(H2O)H7O4Tl
  8004 TlOH.3(H2O) (Geo)H7O4Tl
  8005 Tl(I)(H2O)4 H8O4Tl
  8006 Tl(I)(H2O)4 (Geo)H8O4Tl
  8007 Tl(III)(H2O)6H12O6Tl
  8008 Tl(III)(H2O)6 (Geo)H12O6Tl
  8009 Thallium(III) tris-acetate (Geo)C6H9O6Tl
  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


ΔHf: -69.6 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 PM7
Tl(I)(H2O)4
 H=-69.6 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.72934515 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.73376196 +1  179.3489239 +1    0.0000000 +0     1     2     0
  O     2.72970283 +1   89.9060949 +1   41.3515039 +1     1     2     3
  O     2.73309772 +1   90.4057863 +1  179.9595446 +1     1     2     4
  H     0.96406194 +1  127.6178133 +1  -92.1843602 +1     2     1     4
  H     0.96411810 +1  127.6698135 +1 -179.3728878 +1     2     1     6
  H     0.96411314 +1  127.6047040 +1  -93.2960299 +1     3     1     4
  H     0.96400605 +1  127.6406630 +1 -176.4753042 +1     3     1     8
  H     0.96408733 +1  127.5647455 +1   94.0494823 +1     4     1     2
  H     0.96409554 +1  127.6196137 +1  175.3794194 +1     4     1    10
  H     0.96407284 +1  127.6855119 +1  -92.2110379 +1     5     1     2
  H     0.96407793 +1  127.6171604 +1 -179.6614676 +1     5     1    12