Accuracy

tl(iii)n6(3plus) (bowkih)   7994 Tl(III)N6(3+) (BOWKIH)

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    #  Species Formula
  7984 Thallium, atomTl
  7985 Tl(III)C2(+) (DMTLAZ) (Geo)C2H6Tl
  7986 Tl(III)C2(+) (DMTLAZ)C2H6Tl
  7987 Tl(III)C3 (TMETTL) (Geo)C3H9Tl
  7988 Tl(III)C3 (TMETTL)C3H9Tl
  7989 Cyclopentadienyl thallium (Geo)C5H5Tl
  7990 Thallium cyclopentadienylC5H5Tl
  7991 Tl(I)N3(+) (DUCDIO) (Geo)C9H21N3Tl
  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


ΔHf: 632.8 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 PULAY PM7
Tl(III)N6(3+) (BOWKIH)
 H=632.8 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.30392209 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.30566945 +1   78.9459470 +1    0.0000000 +0     1     2     0
  H     1.02734188 +1  111.6133411 +1 -135.8286637 +1     2     1     3
  H     1.02769442 +1  110.1043388 +1  105.4529659 +1     3     1     2
  H     1.02735478 +1  111.6438385 +1  118.6844815 +1     3     1     5
  N     2.30444661 +1  165.8052293 +1   49.0584651 +1     1     2     3
  H     1.02786848 +1  110.1629137 +1  155.6480006 +1     7     1     2
  H     1.02730610 +1  111.6598898 +1  118.7206641 +1     7     1     8
  N     2.30611641 +1   91.8781613 +1   49.3053647 +1     1     2     7
  H     1.02777062 +1  110.1345497 +1  -63.1870735 +1    10     1     2
  H     1.02729041 +1  111.5942603 +1  118.6317997 +1    10     1    11
  N     2.30328257 +1   98.6300828 +1  171.2316979 +1     1     2    10
  H     1.02789801 +1  110.1542967 +1   14.0766278 +1    13     1     2
  H     1.02739631 +1  111.6961348 +1  118.7730838 +1    13     1    14
  N     2.30462484 +1   92.5719661 +1  -79.2662992 +1     1     2    13
  H     1.02771807 +1  110.1303098 +1 -155.8124591 +1    16     1     2
  H     1.02740922 +1  111.6109092 +1  118.6401308 +1    16     1    17
  C     1.49477770 +1  106.9123752 +1  121.1110771 +1     2     1     4
  H     1.13121752 +1  110.6678700 +1  163.6570660 +1    19     2     1
  H     1.11737945 +1  110.0868662 +1  115.0572284 +1    19     2    20
  C     1.49452462 +1  106.8640999 +1  121.1138028 +1     3     1     6
  H     1.11773262 +1  110.0682621 +1  -81.3077763 +1    22     3     1
  H     1.13134452 +1  110.7272421 +1 -114.9339267 +1    22     3    23
  C     1.49467646 +1  106.8450649 +1  121.1027688 +1     7     1     9
  H     1.13125944 +1  110.7060214 +1  163.9558705 +1    25     7     1
  H     1.11753781 +1  110.0752675 +1  115.0316507 +1    25     7    26
  C     1.53127137 +1  110.5295634 +1  123.7282352 +1    25     7    27
  H     1.13124866 +1  109.2584961 +1  178.3762122 +1    28    25     7
  H     1.11768042 +1  111.5727501 +1 -115.0412645 +1    28    25    29
  C     1.49466990 +1  106.7985319 +1  121.0927342 +1    13     1    15
  H     1.13137851 +1  110.7146447 +1  164.0219567 +1    31    13     1
  H     1.11753446 +1  110.0663983 +1  115.0028696 +1    31    13    32
  C     1.53119439 +1  110.5112248 +1  123.7367642 +1    31    13    33
  H     1.13122748 +1  109.2781326 +1  178.3010711 +1    34    31    13
  H     1.11785360 +1  111.5768063 +1 -115.0347895 +1    34    31    35
  H     1.02773552 +1  110.1213005 +1  120.2602666 +1     2     1    19