Accuracy

tl(iii)n4c2(plus) (luwwij)   7996 Tl(III)N4C2(+) (LUWWIJ)

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    #  Species Formula
  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
  8005 Tl(I)(H2O)4 (Geo)H8O4Tl
  8006 Tl(III)(H2O)6H12O6Tl


ΔHf: 260.3 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 PULAY PM7
Tl(III)N4C2(+) (LUWWIJ)
 H=260.3 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.43591604 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.22606828 +1   75.7426055 +1    0.0000000 +0     1     2     0
  C     2.11101378 +1   93.4235382 +1  112.1931536 +1     1     2     3
  N     2.26740578 +1  155.9455719 +1 -119.5950934 +1     1     2     4
  C     1.48295058 +1  108.1533554 +1    1.6477390 +1     2     1     3
  H     1.11533335 +1  109.8805797 +1  -94.3102033 +1     6     2     1
  H     1.11746148 +1  111.8324221 +1 -117.0917502 +1     6     2     7
  C     1.48919342 +1  106.9790609 +1   12.7522706 +1     5     1     2
  H     1.11773120 +1  111.8206166 +1 -156.5143284 +1     9     5     1
  H     1.11678175 +1  109.2952909 +1 -116.2767225 +1     9     5    10
  C     1.54293781 +1  110.8126325 +1 -121.7461556 +1     9     5    11
  H     1.11582908 +1  109.8092996 +1 -178.6787578 +1    12     9     5
  H     1.11604628 +1  110.7647602 +1  116.8429671 +1    12     9    13
  N     3.26482649 +1   86.9629934 +1 -108.5328175 +1     1     2     5
  H     3.45825833 +1  112.3015443 +1 -149.7234405 +1     5     1     9
  H     1.78222480 +1   52.4827954 +1 -116.1903041 +1    16     5     1
  C     1.11358216 +1   36.9985968 +1   31.2333459 +1    17    16     5
  H     2.14887810 +1   93.0412581 +1  -57.1224769 +1     3     1     2
  H     1.78229570 +1   65.8492553 +1  155.6936283 +1    19     3     1
  C     1.11613320 +1   40.4923016 +1  -34.6225575 +1    19     3    20
  H     2.16253315 +1  135.7198990 +1   46.7782699 +1     5     1    16
  H     1.77770481 +1   65.3108267 +1   -8.0337094 +1    22     5     1
  C     1.11181148 +1   37.0680680 +1  -38.3012956 +1    23    22     5
  N     1.14948001 +1  179.3062535 +1  -54.0970417 +1     4     1     2
  H     2.07997959 +1   87.0505154 +1  107.8387547 +1    18    17    16
  H     1.64622770 +1   66.6499242 +1  178.8743141 +1    26    18    17
  H     1.03399135 +1  109.6464646 +1  145.7282180 +1     3     1    19
  H     1.03759747 +1  105.2772044 +1 -139.5360159 +1     5     1    22
  H     1.01966182 +1  109.4287559 +1 -122.1777526 +1     2     1     6
  H     1.02034071 +1  106.9736218 +1 -117.2076598 +1     2     1    30
  C     1.15044196 +1   37.8068504 +1    0.0104227 +1    15     2     1
  N     1.01058406 +1   40.8445846 +1  -31.1451467 +1    26    18    27