PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

tloh.3(h2o)r   8004 TlOH.3(H2O) (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  7994 Tl(III)N6(3+) (BOWKIH) (Geo)C6H24N6Tl
  7995 Tl(III)N6(3+) (BOWKIH)C6H24N6Tl
  7996 Tl(III)N4C2(+) (LUWWIJ) (Geo)C8H18N6Tl
  7997 Tl(III)N4C2(+) (LUWWIJ)C8H18N6Tl
  7998 TlBO2 (Geo)BO2Tl
  7999 Tl(III)C2O2 (MTLACA) (Geo)C7H13O2Tl
  8000 Tl(III)C2O2 (MTLACA)C7H13O2Tl
  8001 Thallium tris-8-quinolinol (Geo)C27H18N3O3Tl
  8002 Thallium tris-8-quinolinolC27H18N3O3Tl
  8003 TlOH.3(H2O)H7O4Tl
  8004 TlOH.3(H2O) (Geo) H7O4Tl
  8005 Tl(I)(H2O)4H8O4Tl
  8006 Tl(I)(H2O)4 (Geo)H8O4Tl
  8007 Tl(III)(H2O)6H12O6Tl
  8008 Tl(III)(H2O)6 (Geo)H12O6Tl
  8009 Thallium(III) tris-acetate (Geo)C6H9O6Tl
  8010 Thallium(III) tris-acetateC6H9O6Tl
  8011 Tl(III)O8(-) (THACTH) (Geo)C8H12O8Tl
  8012 Tl(III)O8(-) (THACTH)C8H12O8Tl
  8013 Thallium(III)(EDTA) (Geo)C10H12N2O8Tl
  8014 Thallium(III)(EDTA)C10H12N2O8Tl


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.
  
 PM7
TlOH.3(H2O)
 <Tl-O> <Tl-O> GR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     3.04071400 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.44331600 +1   55.4069615 +1    0.0000000 +0     1     2     0
  O     3.23694903 +1   50.3501983 +1 -138.4112573 +1     1     2     3
  O     2.23509138 +1   52.7851737 +1   92.9102878 +1     1     2     3
  H     0.94034903 +1  165.0725920 +1  -87.8050255 +1     2     1     3
  H     1.73382744 +1   62.3504035 +1   95.5355495 +1     2     1     6
  H     0.97597617 +1  104.2267956 +1   91.2257222 +1     3     1     2
  H     0.97452111 +1   67.9265622 +1  -31.1622725 +1     4     1     3
  H     0.94839943 +1  167.6792656 +1  -62.0093227 +1     4     1     9
  H     0.93688527 +1  114.6470121 +1  113.2394882 +1     5     1     2
  H     1.39269468 +1   89.9845253 +1 -110.6108107 +1     5     1    11