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

thallium(iii)(edta)   8014 Thallium(III)(EDTA)

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    #  Species Formula
  8004 TlOH.3(H2O) (Geo)H7O4Tl
  8005 Tl(I)(H2O)4H8O4Tl
  8006 Tl(I)(H2O)4 (Geo)H8O4Tl
  8007 Tl(III)(H2O)6H12O6Tl
  8008 Tl(III)(H2O)6 (Geo)H12O6Tl
  8009 Thallium(III) tris-acetate (Geo)C6H9O6Tl
  8010 Thallium(III) tris-acetateC6H9O6Tl
  8011 Tl(III)O8(-) (THACTH) (Geo)C8H12O8Tl
  8012 Tl(III)O8(-) (THACTH)C8H12O8Tl
  8013 Thallium(III)(EDTA) (Geo)C10H12N2O8Tl
  8014 Thallium(III)(EDTA) C10H12N2O8Tl
  8015 Thallium fluorideFTl
  8016 Thallium fluoride (TlF) (Geo)FTl
  8017 [Tl(III)F(H2O)5](2+)H10O5FTl
  8018 [Tl(III)F(H2O)5](2+) (Geo)H10O5FTl
  8019 trans-Tl(III)F2(H2O)4(+)H8O4F2Tl
  8020 trans-Tl(III)F2(H2O)4(+) (Geo)H8O4F2Tl
  8021 Tl(I)O6F3 (EMAPAJ) (Geo)C12H24O6F6PTl
  8022 Tl(I)S2 (MDTCTL) (Geo)C3H6NS2Tl
  8023 Tl(I)S2 (MDTCTL)C3H6NS2Tl
  8024 Tl(I)S3(+) (SITYAV) (Geo)C6H12S3Tl


ΔHf: -318.9 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 PULAY PM7
Thallium(III)(EDTA)
 H=-318.9 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.27563821 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.27490401 +1   80.6310931 +1    0.0000000 +0     1     2     0
  O     2.25269082 +1   76.6310839 +1  167.8784125 +1     1     2     3
  O     2.29912615 +1   83.6635772 +1  -91.4065748 +1     1     2     4
  O     2.29980832 +1   75.4828663 +1 -161.7718726 +1     1     2     5
  C     1.47770507 +1  102.9472483 +1 -133.4204678 +1     3     1     2
  C     1.48736902 +1  106.6937802 +1  119.1907579 +1     3     1     7
  C     1.48734763 +1  106.7346537 +1  -13.9759144 +1     2     1     3
  C     1.55643442 +1  110.1577937 +1  -45.4943413 +1     7     3     1
  O     1.21666981 +1  117.0799092 +1 -145.4440297 +1    10     7     3
  C     1.27090275 +1  114.3025706 +1  -83.2114984 +1     5     1     2
  O     1.21965378 +1  125.4016001 +1  160.4027293 +1    12     5     1
  H     1.11091139 +1  111.4886738 +1  161.6138935 +1     8     3     1
  H     1.11098883 +1  111.4615875 +1  161.3743904 +1     9     2     1
  C     1.28530530 +1  111.8319754 +1  -18.9248099 +1     4     1     2
  O     1.21667150 +1  123.5891112 +1  178.4588555 +1    16     4     1
  C     1.27081190 +1  114.6552618 +1   -3.1004078 +1     6     1     2
  O     1.21971589 +1  125.3860462 +1  162.8208188 +1    18     6     1
  H     1.11834370 +1  109.5499360 +1  117.2151493 +1     8     3    14
  H     1.11832990 +1  109.5934970 +1  117.1993630 +1     9     2    15
  C     1.47596677 +1  108.7443534 +1  121.8622393 +1     2     1     9
  C     1.47603419 +1  108.6952295 +1  121.8104270 +1     3     1     8
  C     1.47771127 +1  102.8832961 +1  118.9453245 +1     2     1    22
  O     1.28516612 +1  119.3330356 +1 -179.6637878 +1    10     7    11
  H     1.11498284 +1  110.8258832 +1   80.9291943 +1    22     2     1
  H     1.10692192 +1  112.9441420 +1  119.2943233 +1    22     2    26
  H     1.10683420 +1  112.9698147 +1 -159.7187768 +1    23     3     1
  H     1.11477822 +1  110.8359735 +1 -119.3791754 +1    23     3    28
  H     1.12014496 +1  110.9345401 +1   72.0714544 +1    24     2     1
  H     1.10692489 +1  112.8866356 +1  120.2202036 +1    24     2    30
  H     1.12020436 +1  110.8823610 +1  117.8095797 +1     7     3    10
  H     1.10685665 +1  112.8502048 +1  120.1407726 +1     7     3    32