Accuracy

tl(iii)s4(-) (tubmim)   8028 Tl(III)S4(-) (TUBMIM)

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    #  Species Formula
  8018 trans-Tl(III)F2(H2O)4(+)H8O4F2Tl
  8019 trans-Tl(III)F2(H2O)4(+) (Geo)H8O4F2Tl
  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


ΔHf: 15.1 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 KING PM7
Tl(III)S4(-) (TUBMIM)
 H=15.1 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.34135028 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.34140755 +1   95.4542984 +1    0.0000000 +0     1     2     0
  C     1.75732030 +1   96.4306391 +1   -0.1813707 +1     2     1     3
  C     1.40665703 +1  125.8265875 +1    0.1569805 +1     4     2     1
  C     1.39979943 +1  119.3916206 +1  179.9783130 +1     5     4     2
  C     1.39324416 +1  120.7126839 +1    0.0052439 +1     6     5     4
  C     1.39162378 +1  119.8944782 +1    0.0151252 +1     7     6     5
  C     1.39322017 +1  119.9034111 +1   -0.0138032 +1     8     7     6
  H     1.08882441 +1  120.7104726 +1  179.9933782 +1     6     5     7
  H     1.08327154 +1  119.9087298 +1  179.9874500 +1     7     6     8
  H     1.08329855 +1  120.1831374 +1  179.9907287 +1     8     7     9
  H     1.08879488 +1  118.6023907 +1  179.9762243 +1     9     8     7
  S     2.34155419 +1  117.2760481 +1  123.8731647 +1     1     2     3
  C     1.75728952 +1   96.4309698 +1  124.7484387 +1    14     1     2
  C     1.40663765 +1  125.8447655 +1   -0.7429123 +1    15    14     1
  S     1.75731350 +1  125.8441977 +1    0.1872897 +1    16    15    14
  C     1.39984015 +1  119.3988010 +1 -179.9893386 +1    16    15    17
  C     1.39328754 +1  120.7055436 +1   -0.0742488 +1    18    16    15
  C     1.39161102 +1  119.8960515 +1   -0.0310174 +1    19    18    16
  C     1.39324051 +1  119.8993434 +1    0.0679002 +1    20    19    18
  H     1.08878538 +1  118.5912544 +1 -179.9664371 +1    21    20    19
  H     1.08323706 +1  120.1798451 +1 -179.9864959 +1    20    19    21
  H     1.08325975 +1  119.9150147 +1 -179.9752637 +1    19    18    20
  H     1.08881317 +1  120.7163393 +1 -179.9819666 +1    18    16    19