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

trans-tl(iii)cl2(h2o)4(plus)   8037 trans-Tl(III)Cl2(H2O)4(+)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  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
  8047 [Tl(III)Br(H2O)5](2+) (Geo)H10O5BrTl


ΔHf: -53.0 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
trans-Tl(III)Cl2(H2O)4(+)
 H=-53.0 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.40676208 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.47552872 +1   90.6792487 +1    0.0000000 +0     1     2     0
  O     2.47463677 +1   88.4902089 +1   90.5333122 +1     1     2     3
  O     2.47205643 +1   91.8376655 +1   89.9970270 +1     1     2     4
  O     2.48489124 +1   89.5171647 +1   89.4908324 +1     1     2     5
 Cl     2.40722259 +1   90.7612777 +1 -179.4034284 +1     1     6     2
  H     0.96277008 +1  126.2053184 +1   -0.9364073 +1     4     1     2
  H     0.96261161 +1  126.2235188 +1  176.4878509 +1     4     1     8
  H     0.96292435 +1  126.2738517 +1  175.0573278 +1     6     1     2
  H     0.96314085 +1  125.6439224 +1 -168.6629751 +1     6     1    10
  H     0.96273587 +1  126.1929679 +1    2.3759153 +1     3     1     2
  H     0.96292314 +1  126.2650157 +1  176.5700752 +1     3     1    12
  H     0.96320417 +1  125.7777103 +1  171.8067289 +1     5     1     2
  H     0.96303935 +1  125.8772735 +1 -167.4493621 +1     5     1    14