Accuracy

thallium tris-8-quinolinol   8001 Thallium tris-8-quinolinol

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    #  Species Formula
  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-quinolinol C27H18N3O3Tl
  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


ΔHf: 71.0 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.
  
 SYMMETRY PULAY PM7
Thallium tris-8-quinolinol
 H=71.0 HR=PW91D
 
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.27706396 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.22023130 +1   76.2516302 +1    0.0000000 +0     1     2     0
  O     2.27706396 +0  103.4722557 +1 -169.8901485 +1     1     2     3
  N     2.22023130 +0   89.1081458 +1   75.4669856 +1     1     2     4
  O     2.27706396 +0   99.3481300 +1  178.5965610 +1     1     2     5
  N     2.22023130 +0  170.3210945 +1  -61.0180400 +1     1     2     6
  C     1.32106500 +1  126.8785570 +1  177.8633711 +1     3     1     2
  C     1.27579511 +1  111.4918753 +1   -1.3728897 +1     2     1     3
  C     1.40767330 +1  120.3381110 +1 -179.3283001 +1     9     2     1
  C     1.38872902 +1  120.6800785 +1  179.9736483 +1    10     9     2
  C     1.39149391 +1  121.9289423 +1   -0.1054261 +1    11    10     9
  H     2.72720043 +1  171.8707683 +1   -5.7216780 +1    12    11    10
  H     2.16939415 +1  146.9998175 +1 -176.7995014 +1     8     3     1
  H     1.09575932 +1  119.0944515 +1  179.2512602 +1     8     3    14
  H     1.08708269 +1  118.1868608 +1 -179.4737576 +1    10     9    11
  H     1.09308070 +1  118.9957929 +1 -179.7412851 +1    11    10    12
  H     1.08364242 +1  120.2980285 +1    0.1929592 +1    12    11    17
  C     1.36592395 +1  112.0952597 +1 -104.9772995 +1     5     1     2
  C     1.41960537 +1  121.4732162 +1  179.6917468 +1    19     5     1
  C     1.43103278 +1  116.8745102 +1   -1.0125689 +1    20    19     5
  C     1.36750922 +1  120.0674317 +1    0.0352011 +1    21    20    19
  C     1.32084575 +1  126.8117610 +1  178.1101324 +1     5     1    19
  C     1.27500052 +1  111.7180828 +1   86.6848588 +1     4     1     2
  C     1.40780448 +1  120.4708195 +1  178.5406929 +1    24     4     1
  C     1.38846323 +1  120.6499133 +1  179.6491521 +1    25    24     4
  C     1.39186002 +1  121.9390628 +1   -0.1549002 +1    26    25    24
  H     1.08979637 +1  118.4332224 +1 -179.5305351 +1    21    20    22
  H     1.08774161 +1  121.7923938 +1 -179.1996876 +1    22    21    20
  H     1.09598758 +1  119.1096143 +1    0.7161315 +1    23     5     1
  H     1.08704637 +1  118.2004467 +1 -179.4693176 +1    25    24    26
  H     1.09307282 +1  119.0048645 +1 -179.7288786 +1    26    25    27
  H     1.08361404 +1  120.2787577 +1 -179.4566286 +1    27    26    25
  C     1.36553824 +1  112.1138237 +1   62.3899014 +1     7     1     2
  C     1.41971092 +1  121.4700466 +1  179.2845740 +1    34     7     1
  C     1.43071893 +1  116.8720297 +1   -0.9886314 +1    35    34     7
  C     1.36768360 +1  120.0678714 +1    0.0588274 +1    36    35    34
  C     1.32104885 +1  126.7604986 +1  177.7294669 +1     7     1    34
  C     1.27480546 +1  111.7307229 +1 -170.7304471 +1     6     1     2
  C     1.40778043 +1  120.4912768 +1  178.9744601 +1    39     6     1
  C     1.38851068 +1  120.6441674 +1  179.6224723 +1    40    39     6
  C     1.39172173 +1  121.9646533 +1   -0.1019124 +1    41    40    39
  H     1.08975352 +1  118.4414034 +1 -179.5616233 +1    36    35    37
  H     1.08763537 +1  121.7782856 +1 -179.2416809 +1    37    36    35
  H     1.09587463 +1  119.1034732 +1    1.0123971 +1    38     7     1
  H     1.08700990 +1  118.2064216 +1 -179.4435875 +1    40    39    41
  H     1.09309265 +1  118.9802938 +1 -179.7651314 +1    41    40    42
  H     1.08355201 +1  120.2970532 +1 -179.5043012 +1    42    41    40
  C     1.36588925 +1  111.9315883 +1 -176.5550812 +1     3     1     8
  C     1.39980870 +1  119.7151934 +1  179.6155096 +1    12    11    18
  C     1.08973890 +1   66.0220972 +1    6.4670035 +1    13    12    11
  C     1.08758604 +1   35.2803955 +1   -0.5143040 +1    14     8     3
 
   2  1    4    6
   3  1    5    7