Accuracy

thallium(iii) tris-acetate r   8008 Thallium(III) tris-acetate (Geo)

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    #  Species Formula
  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
  8011 Tl(III)O8(-) (THACTH)C8H12O8Tl
  8012 Thallium(III)(EDTA) (Geo)C10H12N2O8Tl
  8013 Thallium(III)(EDTA)C10H12N2O8Tl
  8014 Thallium fluorideFTl
  8015 Thallium fluoride (TlF) (Geo)FTl
  8016 [Tl(III)F(H2O)5](2+)H10O5FTl
  8017 [Tl(III)F(H2O)5](2+) (Geo)H10O5FTl
  8018 trans-Tl(III)F2(H2O)4(+)H8O4F2Tl


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.
  
 PULAY PM7
Thallium(III) tris-acetate
 <Tl-O> <Tl-O> GR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.60712600 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.27597200 +1   54.3464762 +1    0.0000000 +0     2     1     0
  O     2.31272013 +1  132.0156011 +1  -80.0341060 +1     1     2     3
  O     2.16442264 +1   61.9840007 +1  -60.3954391 +1     4     1     2
  O     2.31125918 +1   90.9828085 +1 -149.1014395 +1     1     2     4
  O     2.16450946 +1   62.1041570 +1 -137.3804554 +1     6     1     2
  C     1.26714164 +1   31.4085792 +1  179.9773989 +1     7     6     1
  C     1.48640652 +1  121.5962925 +1 -179.9170772 +1     8     7     6
  C     1.25420492 +1   82.6792549 +1   -0.1248220 +1     2     1     3
  C     1.49683940 +1  121.2709198 +1 -179.6371179 +1    10     2     1
  C     1.26707951 +1   93.4067034 +1    0.0073036 +1     4     1     5
  C     1.48622410 +1  121.5736800 +1  179.6784223 +1    12     4     1
  H     1.10196002 +1  111.7400149 +1   -6.6683744 +1     9     8     7
  H     1.10330118 +1  110.6958857 +1  120.3830481 +1     9     8    14
  H     1.10280857 +1  111.0261042 +1  118.6059216 +1     9     8    15
  H     1.10166377 +1  110.5342719 +1  109.5583834 +1    11    10     2
  H     1.10112212 +1  111.2185406 +1  118.7553662 +1    11    10    17
  H     1.10070049 +1  111.2368712 +1  121.1504923 +1    11    10    18
  H     1.10233666 +1  111.4051598 +1   35.5821055 +1    13    12     4
  H     1.10369157 +1  110.4476426 +1 -118.9973356 +1    13    12    20
  H     1.10219856 +1  111.6636234 +1 -119.5180712 +1    13    12    21