Accuracy

tl(iii)o3s3 (jivqek)   8026 Tl(III)O3S3 (JIVQEK)

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    #  Species Formula
  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
  8035 [Tl(III)Cl(H2O)5](2+) (Geo)H10O5ClTl
  8036 trans-Tl(III)Cl2(H2O)4(+)H8O4Cl2Tl


ΔHf: 93.8 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.
  
 KING PM7
Tl(III)O3S3 (JIVQEK)
 H=93.8 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.51951441 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.44687977 +1   72.5369960 +1    0.0000000 +0     1     2     0
  O    -1.81551981 +1    1.5439575 +1    0.6807325 +1     0     0     0
  O     0.25362953 +1    0.7994619 +1    2.3641762 +1     0     0     0
  S    -1.47298675 +1    0.2843113 +1   -2.0084800 +1     0     0     0
  N     1.74173820 +1    2.4922140 +1    0.7624257 +1     0     0     0
  N    -0.75057857 +1    0.5064913 +1    3.0834034 +1     0     0     0
  N    -2.91131681 +1    1.3646265 +1    0.0615062 +1     0     0     0
  C     2.67359629 +1    1.4888541 +1    0.9110028 +1     0     0     0
  C     3.74552086 +1    1.6829926 +1    1.7883084 +1     0     0     0
  H     4.47597780 +1    0.8827382 +1    1.9359072 +1     0     0     0
  C     3.88190484 +1    2.8821672 +1    2.4775316 +1     0     0     0
  H     4.71981683 +1    3.0351091 +1    3.1539385 +1     0     0     0
  C     2.92681999 +1    3.8839577 +1    2.3019564 +1     0     0     0
  H     3.01132601 +1    4.8313291 +1    2.8335714 +1     0     0     0
  C     1.85135956 +1    3.6731538 +1    1.4491591 +1     0     0     0
  H     1.05926670 +1    4.4118775 +1    1.2896393 +1     0     0     0
  C    -1.49681806 +1   -0.6211262 +1    2.8182036 +1     0     0     0
  C    -2.62301444 +1   -0.8866225 +1    3.6026995 +1     0     0     0
  H    -3.23618484 +1   -1.7663964 +1    3.3882248 +1     0     0     0
  C    -2.96763789 +1   -0.0410956 +1    4.6517648 +1     0     0     0
  H    -3.83928193 +1   -0.2551788 +1    5.2657469 +1     0     0     0
  C    -2.18507405 +1    1.0843165 +1    4.9059667 +1     0     0     0
  H    -2.42964626 +1    1.7594500 +1    5.7251460 +1     0     0     0
  C    -1.08206244 +1    1.3558964 +1    4.1050943 +1     0     0     0
  H    -0.44467104 +1    2.2333250 +1    4.2467772 +1     0     0     0
  C    -2.94349717 +1    0.7470488 +1   -1.1692228 +1     0     0     0
  C    -4.18235431 +1    0.5235310 +1   -1.7784577 +1     0     0     0
  H    -4.22725288 +1    0.0112787 +1   -2.7441106 +1     0     0     0
  C    -5.35922692 +1    0.9435851 +1   -1.1674994 +1     0     0     0
  H    -6.32003533 +1    0.7723539 +1   -1.6480287 +1     0     0     0
  C    -5.29439476 +1    1.5847410 +1    0.0679376 +1     0     0     0
  H    -6.20051359 +1    1.9318257 +1    0.5646730 +1     0     0     0
  C    -4.06152505 +1    1.7808863 +1    0.6790741 +1     0     0     0
  H    -3.95263216 +1    2.2692908 +1    1.6517151 +1     0     0     0
  S    -1.02960278 +1   -1.7198927 +1    1.5372499 +1     0     0     0