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

(tl(iii)cl(h2o)5)(2plus)r   8036 [Tl(III)Cl(H2O)5](2+) (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  8026 Tl(III)O3S3 (JIVQEK) (Geo)C15H12N3O3S3Tl
  8027 Tl(III)O3S3 (JIVQEK)C15H12N3O3S3Tl
  8028 Tl(III)S4(-) (TUBMIM) (Geo)C12H8S4Tl
  8029 Tl(III)S4(-) (TUBMIM)C12H8S4Tl
  8030 Tl(III)S6 (MSCTHL) (Geo)C9H18N3S6Tl
  8031 Tl(III)S6 (MSCTHL)C9H18N3S6Tl
  8032 Thallium chloride, cationClTl
  8033 Thallium chlorideClTl
  8034 Thallium chloride (Geo)ClTl
  8035 [Tl(III)Cl(H2O)5](2+)H10O5ClTl
  8036 [Tl(III)Cl(H2O)5](2+) (Geo) H10O5ClTl
  8037 trans-Tl(III)Cl2(H2O)4(+)H8O4Cl2Tl
  8038 trans-Tl(III)Cl2(H2O)4(+) (Geo)H8O4Cl2Tl
  8039 Tl(III)Cl4(-) (ENCOTL) (Geo)Cl4Tl
  8040 Tl(III)Cl4(-) (ENCOTL)Cl4Tl
  8041 Tl(III)Cl5(2-) (DAKWUI) (Geo)Cl5Tl
  8042 Tl(III)Cl5(2-) (DAKWUI)Cl5Tl
  8043 Thallium bromide, cationBrTl
  8044 Thallium bromideBrTl
  8045 Thallium bromide (Geo)BrTl
  8046 [Tl(III)Br(H2O)5](2+)H10O5BrTl


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=2 PM7
[Tl(III)Cl(H2O)5](2+)
 <Tl-Cl> <Tl-O> GR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.53431500 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.59314100 +1   86.0299824 +1    0.0000000 +0     1     2     0
  O     2.42438811 +1  112.7826810 +1   71.4455171 +1     1     2     3
  O     2.39000009 +1   99.8703041 +1   93.4131270 +1     1     2     4
  O     2.42771659 +1   99.2716053 +1   96.0474594 +1     1     2     5
  O     2.34195386 +1  179.9971188 +1 -138.9266028 +1     1     2     6
  H     0.98089188 +1  120.2693025 +1   73.0922228 +1     4     1     2
  H     0.98139887 +1  121.1906560 +1 -134.6956963 +1     4     1     8
  H     0.97218512 +1  127.7426900 +1 -138.0537052 +1     6     1     2
  H     0.97414489 +1  125.9555942 +1  175.9689643 +1     6     1    10
  H     0.97588684 +1  125.0910733 +1    8.7272194 +1     3     1     2
  H     0.97325104 +1  127.1224755 +1 -153.3600931 +1     3     1    12
  H     0.97731949 +1  126.1855943 +1   32.5391943 +1     5     1     2
  H     0.97591748 +1  123.1374333 +1  151.5294806 +1     5     1    14
  H     0.99455969 +1  112.3027710 +1  -50.0126482 +1     7     1     2
  H     0.98643321 +1  118.5702926 +1 -121.3541232 +1     7     1    16