Accuracy

tl(i)s3(plus) (sityav)   8024 Tl(I)S3(+) (SITYAV)

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    #  Species Formula
  8014 Thallium fluorideFTl
  8015 Thallium fluoride (TlF) (Geo)FTl
  8016 [Tl(III)F(H2O)5](2+)H10O5FTl
  8017 [Tl(III)F(H2O)5](2+) (Geo)H10O5FTl
  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


ΔHf: 130.8 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
Tl(I)S3(+) (SITYAV)
 H=130.8 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.58475626 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.58518255 +1   83.3753654 +1    0.0000000 +0     1     2     0
  C     1.83466122 +1  104.2824818 +1    1.4277193 +1     3     1     2
  C     1.82898769 +1   99.3527661 +1 -107.5219957 +1     3     1     4
  C     1.51256448 +1  116.7101088 +1   49.0632268 +1     5     3     1
  S     1.83531882 +1  114.1548658 +1  -54.4408486 +1     6     5     3
  C     1.82849598 +1  104.2150403 +1  130.4881175 +1     7     6     5
  C     1.51302564 +1  116.7903524 +1  -58.6558116 +1     8     7     6
  H     2.18715013 +1  101.3317369 +1   53.0936949 +1     4     3     1
  H     1.75482167 +1   65.3710383 +1 -157.7439492 +1    10     4     3
  H     1.10798786 +1  110.9327453 +1 -154.0619896 +1     4     3    10
  H     1.12130100 +1  106.5213389 +1 -112.3335437 +1     4     3    12
  H     1.11861952 +1  106.0438937 +1 -124.8640026 +1     5     3     6
  H     1.11762274 +1  108.8261688 +1 -110.6694423 +1     5     3    14
  H     1.10805816 +1  111.8177333 +1  126.8604992 +1     6     5     7
  H     1.12130803 +1  108.9794509 +1  114.2571131 +1     6     5    16
  H     1.11873492 +1  106.0075386 +1 -124.8114340 +1     8     7     9
  H     1.11755751 +1  108.8458289 +1 -110.6674164 +1     8     7    18
  H     1.10818024 +1  111.7312580 +1   72.9915327 +1     9     8     7
  H     1.12141737 +1  108.9306865 +1  114.0796423 +1     9     8    20
  C     1.11745702 +1   38.3371626 +1   38.8827078 +1    11    10     4