Accuracy

tl(iii)s6 (mscthl)   8030 Tl(III)S6 (MSCTHL)

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    #  Species Formula
  8020 Tl(I)O6F3 (EMAPAJ) (Geo)C12H24O6F6PTl
  8021 Tl(I)S2 (MDTCTL) (Geo)C3H6NS2Tl
  8022 Tl(I)S2 (MDTCTL)C3H6NS2Tl
  8023 Tl(I)S3(+) (SITYAV) (Geo)C6H12S3Tl
  8024 Tl(I)S3(+) (SITYAV)C6H12S3Tl
  8025 Tl(III)O3S3 (JIVQEK) (Geo)C15H12N3O3S3Tl
  8026 Tl(III)O3S3 (JIVQEK)C15H12N3O3S3Tl
  8027 Tl(III)S4(-) (TUBMIM) (Geo)C12H8S4Tl
  8028 Tl(III)S4(-) (TUBMIM)C12H8S4Tl
  8029 Tl(III)S6 (MSCTHL) (Geo)C9H18N3S6Tl
  8030 Tl(III)S6 (MSCTHL) C9H18N3S6Tl
  8031 Thallium chloride, cationClTl
  8032 Thallium chlorideClTl
  8033 Thallium chloride (Geo)ClTl
  8034 [Tl(III)Cl(H2O)5](2+)H10O5ClTl
  8035 [Tl(III)Cl(H2O)5](2+) (Geo)H10O5ClTl
  8036 trans-Tl(III)Cl2(H2O)4(+)H8O4Cl2Tl
  8037 trans-Tl(III)Cl2(H2O)4(+) (Geo)H8O4Cl2Tl
  8038 Tl(III)Cl4(-) (ENCOTL) (Geo)Cl4Tl
  8039 Tl(III)Cl4(-) (ENCOTL)Cl4Tl
  8040 Tl(III)Cl5(2-) (DAKWUI) (Geo)Cl5Tl


ΔHf: 32.5 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.
  
 KING PM7
Tl(III)S6 (MSCTHL)
 H=32.5 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.62319752 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.61809161 +1   69.2482402 +1    0.0000000 +0     1     2     0
  C     5.32033811 +1  140.7345477 +1  -79.2280976 +1     1     2     3
  C     3.06589471 +1  101.2236409 +1 -153.5542950 +1     1     2     4
  C     3.02063639 +1  140.6193349 +1    1.8951728 +1     2     1     3
  C     2.44453184 +1  149.3191014 +1   84.3417674 +1     5     1     2
  C     2.49163296 +1   94.6182291 +1   -2.3936815 +1     6     2     1
  C     2.44418668 +1  149.3549858 +1 -179.1148591 +1     5     1     7
  N     1.46635370 +1   62.7743897 +1    0.6197025 +1     6     2     8
  N     1.46690435 +1   44.5150960 +1  -28.5857300 +1     4     1     2
  N     1.32983002 +1  179.7191589 +1   95.0462337 +1     5     1     9
  S     2.62156147 +1   95.9425393 +1  132.6204606 +1     1     2     5
  S     2.62479403 +1  157.5102163 +1   46.8086062 +1     1     2    13
  S     1.74329297 +1   58.6284226 +1   85.2218342 +1     5     1     2
  S     1.74251793 +1   58.6672468 +1  179.7746854 +1     5     1    15
  H     2.13273663 +1  127.3054580 +1 -149.3298541 +1    11     4     1
  H     1.79509720 +1   65.1054561 +1 -110.4578255 +1    17    11     4
  H     1.78249809 +1   59.7887709 +1   74.8465816 +1    18    17    11
  H     1.10170955 +1  155.8343546 +1  -10.3722141 +1     4     1    11
  H     1.10944366 +1   83.6559396 +1 -129.0113373 +1     4     1    13
  H     1.10869154 +1   88.3589265 +1 -108.4108086 +1     4     1    21
  H     1.11017575 +1   70.8512742 +1  127.3607822 +1     6     2    10
  H     1.10856218 +1   80.2668089 +1  112.9811902 +1     6     2    23
  H     1.10134325 +1  171.6507573 +1  171.0946474 +1     6     2    24
  H     1.10906188 +1   96.3180058 +1   56.0542368 +1     7     5     1
  H     1.10141846 +1  139.2261981 +1  126.4651092 +1     7     5    26
  H     1.10948748 +1   95.4201199 +1  124.6829263 +1     7     5    27
  H     1.10906420 +1  123.0608800 +1   77.1621565 +1     8     6     2
  H     1.10927628 +1  123.6549686 +1 -151.4051783 +1     8     6    29
  H     1.10160511 +1   79.7847954 +1 -104.1665855 +1     8     6    30
  H     1.10139874 +1  139.2395212 +1  179.6828370 +1     9     5     1
  H     1.10925437 +1   95.9039849 +1 -125.6879871 +1     9     5    32
  H     1.10930459 +1   95.8074204 +1 -108.8538395 +1     9     5    33
  C     1.32992062 +1  121.8251468 +1    0.1116956 +1    10     6     2
  C     1.33006343 +1  121.8809711 +1  149.1838920 +1    11     4    17
  C     1.10932345 +1   39.9472259 +1   33.3746417 +1    17    11    18