Accuracy

tl(i)n3(plus) (ducdio)   7992 Tl(I)N3(+) (DUCDIO)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  7982 Thallium, dicationTl
  7983 Thallium, cationTl
  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


ΔHf: 140.5 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)N3(+) (DUCDIO)
 H=140.5 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.19603502 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     4.58638654 +1   54.7434900 +1    0.0000000 +0     1     2     0
  N     3.53590914 +1   58.5142097 +1  -53.3268287 +1     1     2     3
  C     1.50456865 +1  113.1173265 +1  -25.2792580 +1     2     1     3
  C     1.55628410 +1  115.3104699 +1   30.0672301 +1     5     2     1
  C     1.47811079 +1  101.1233800 +1  -69.3555338 +1     3     1     2
  C     1.54454100 +1  113.5160171 +1  -40.3303500 +1     7     3     1
  C     1.47312631 +1   93.0817888 +1  -27.1414069 +1     4     1     2
  C     1.54807785 +1  111.2446054 +1   -4.9542059 +1     9     4     1
  C     1.50375006 +1  106.2027233 +1 -117.6955508 +1     2     1     5
  C     1.47675958 +1  129.1120039 +1  128.6793001 +1     3     1     7
  C     1.48197806 +1   98.9294090 +1 -111.8287189 +1     4     1     9
  H     1.11495014 +1  109.2739024 +1 -121.5891285 +1     5     2     6
  H     1.11322628 +1  109.8032842 +1 -114.5269607 +1     5     2    14
  H     1.11672083 +1  109.1359596 +1 -104.1570499 +1     6     5     2
  H     1.11340222 +1  112.6470441 +1  118.0827749 +1     6     5    16
  H     1.11187539 +1  113.0062145 +1  127.3682673 +1     7     3     8
  H     1.12320171 +1  105.6554855 +1  115.4375520 +1     7     3    18
  H     1.11471587 +1  107.9517144 +1 -161.4812458 +1     8     7     3
  H     1.11813419 +1  108.5288570 +1  115.5510019 +1     8     7    20
  H     1.11842871 +1  112.5754140 +1 -120.7141930 +1     9     4    10
  H     1.11395870 +1  111.5626608 +1 -117.0676854 +1     9     4    22
  H     1.12023730 +1  106.0348884 +1  175.7368544 +1    10     9     4
  H     1.11238672 +1  108.8885545 +1  112.9393608 +1    10     9    24
  H     1.10383436 +1  111.6535919 +1  -62.8238697 +1    11     2     1
  H     1.10778172 +1  112.1691252 +1 -119.2938485 +1    11     2    26
  H     1.10376661 +1  111.6012308 +1 -119.0543489 +1    11     2    27
  H     1.10415167 +1  109.3056222 +1   60.1563989 +1    12     3     1
  H     1.09891167 +1  115.0338042 +1 -122.5695892 +1    12     3    29
  H     1.10734330 +1  108.6564436 +1 -121.7087329 +1    12     3    30
  H     1.10463953 +1  108.8983843 +1  -75.8934299 +1    13     4     1
  H     1.10374896 +1  114.2257103 +1 -120.4881850 +1    13     4    32
  H     1.09981851 +1  110.0897648 +1 -121.6849807 +1    13     4    33