Accuracy

tl(i)(h2o)4r   8005 Tl(I)(H2O)4 (Geo)

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    #  Species Formula
  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
  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


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)(H2O)4
 <Tl-O> GR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.88593800 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.73040676 +1  179.9682380 +1    0.0000000 +0     1     2     0
  O     2.73019205 +1   89.4950764 +1   44.2963549 +1     1     2     3
  O     2.72773342 +1   89.6547617 +1 -179.9882506 +1     1     2     4
  H     0.96410969 +1  127.5995837 +1  -88.2913607 +1     2     1     4
  H     0.96416428 +1  127.7180502 +1 -179.0256276 +1     2     1     6
  H     0.96407698 +1  127.5825775 +1  -86.5070910 +1     3     1     4
  H     0.96395119 +1  127.6386194 +1  176.1095941 +1     3     1     8
  H     0.96401917 +1  127.7141986 +1   90.4861554 +1     4     1     2
  H     0.96403457 +1  127.5459562 +1 -177.3350674 +1     4     1    10
  H     0.96402112 +1  127.5355948 +1  -93.9899114 +1     5     1     2
  H     0.96403556 +1  127.7163651 +1 -177.2201846 +1     5     1    12