Accuracy

thallium tris-8-quinolinol r   8000 Thallium tris-8-quinolinol (Geo)

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    #  Species Formula
  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
  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


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
 <Tl-O> <Tl-N> GR=PW91D
 
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.43502100 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.50689500 +1   69.5665863 +1    0.0000000 +0     1     2     0
  O     2.43502100 +0  113.4538858 +1 -153.5686978 +1     1     2     3
  N     2.50689500 +0   91.3034226 +1   67.7637003 +1     1     2     4
  O     2.43502100 +0  108.2359948 +1  165.9738838 +1     1     2     5
  N     2.50689500 +0  156.8419984 +1  -79.8390448 +1     1     2     6
  C     1.31855001 +1  126.4471931 +1  176.6413388 +1     3     1     2
  C     1.27669088 +1  115.4088334 +1    4.9305656 +1     2     1     3
  C     1.40710539 +1  118.9291819 +1  174.4495759 +1     9     2     1
  C     1.39071331 +1  120.9936174 +1  177.9796450 +1    10     9     2
  C     1.38786104 +1  121.6840502 +1    0.2925993 +1    11    10     9
  H     2.71702122 +1  172.1850006 +1   -4.3638838 +1    12    11    10
  H     2.17165751 +1  147.1448906 +1  179.6551168 +1     8     3     1
  H     1.09595107 +1  118.5274368 +1  179.1505569 +1     8     3    14
  H     1.08682794 +1  118.1627704 +1 -179.1688395 +1    10     9    11
  H     1.09286705 +1  118.9614314 +1 -179.8146187 +1    11    10    12
  H     1.08401745 +1  120.4517760 +1    0.5784388 +1    12    11    17
  C     1.36325410 +1  110.9694878 +1 -129.7461115 +1     5     1     2
  C     1.41942325 +1  121.1251822 +1 -168.5819092 +1    19     5     1
  C     1.43061862 +1  117.0225539 +1   -3.8435472 +1    20    19     5
  C     1.36783345 +1  120.1341062 +1    1.2488870 +1    21    20    19
  C     1.31821735 +1  127.1302564 +1 -171.2219504 +1     5     1    19
  C     1.27660861 +1  113.4437898 +1  100.9974531 +1     4     1     2
  C     1.40660006 +1  119.5865130 +1  159.8769395 +1    24     4     1
  C     1.39142580 +1  120.8628788 +1  174.2428500 +1    25    24     4
  C     1.38797256 +1  121.7209728 +1    1.0242228 +1    26    25    24
  H     1.08982796 +1  118.4145355 +1 -179.7798548 +1    21    20    22
  H     1.08744262 +1  121.9497744 +1 -178.8581022 +1    22    21    20
  H     1.09691298 +1  118.4003316 +1   -9.8138641 +1    23     5     1
  H     1.08712169 +1  118.2482406 +1 -178.2465963 +1    25    24    26
  H     1.09284169 +1  118.9364219 +1 -179.6678150 +1    26    25    27
  H     1.08432291 +1  120.4465773 +1 -178.3586184 +1    27    26    25
  C     1.36337542 +1  111.2235272 +1   75.1162570 +1     7     1     2
  C     1.42008167 +1  121.1028001 +1 -170.4835913 +1    34     7     1
  C     1.43042779 +1  117.0739738 +1   -3.7676654 +1    35    34     7
  C     1.36776287 +1  120.1090339 +1    1.2576402 +1    36    35    34
  C     1.31868281 +1  127.2027391 +1 -173.2550463 +1     7     1    34
  C     1.27608790 +1  113.8559172 +1 -138.7923711 +1     6     1     2
  C     1.40704780 +1  119.3964943 +1  162.1031710 +1    39     6     1
  C     1.39092278 +1  120.8860080 +1  174.3570968 +1    40    39     6
  C     1.38811331 +1  121.7089639 +1    0.9799603 +1    41    40    39
  H     1.08976909 +1  118.4411074 +1 -179.7540518 +1    36    35    37
  H     1.08724728 +1  121.9814928 +1 -178.8357596 +1    37    36    35
  H     1.09679481 +1  118.4846007 +1   -7.8032770 +1    38     7     1
  H     1.08715209 +1  118.2111509 +1 -178.3497727 +1    40    39    41
  H     1.09287700 +1  118.9481634 +1 -179.6861285 +1    41    40    42
  H     1.08421235 +1  120.4445841 +1 -178.4237347 +1    42    41    40
  C     1.36296561 +1  112.1762474 +1  179.6891544 +1     3     1     8
  C     1.40232994 +1  119.6503694 +1  179.6329451 +1    12    11    18
  C     1.08972843 +1   66.2555735 +1    5.4122614 +1    13    12    11
  C     1.08717466 +1   35.1663327 +1   -1.0635510 +1    14     8     3
 
   2  1    4    6
   3  1    5    7