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

thallium(iii)(edta) r   8013 Thallium(III)(EDTA) (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  8003 TlOH.3(H2O)H7O4Tl
  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


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)
 <Tl-N> <><> <Tl-O> GR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.60447500 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.25908893 +1   76.0462344 +1    0.0000000 +0     1     2     0
  O     2.50568700 +1   68.4043557 +1  168.0440692 +1     1     2     3
  O     2.28759491 +1   82.8353508 +1  -89.5433220 +1     1     2     4
  O     2.29086424 +1   71.2900226 +1 -168.6255985 +1     1     2     5
  C     1.48215396 +1  102.2307579 +1 -135.8600203 +1     3     1     2
  C     1.48985319 +1  110.8952956 +1  119.1325607 +1     3     1     7
  C     1.47404071 +1  102.7818399 +1  -12.8267834 +1     2     1     3
  C     1.55615397 +1  110.8496071 +1  -44.9808687 +1     7     3     1
  O     1.21537660 +1  117.3023322 +1 -144.1259879 +1    10     7     3
  C     1.27375363 +1  112.5665944 +1  -76.1989338 +1     5     1     2
  O     1.21880496 +1  125.2738032 +1  158.2702622 +1    12     5     1
  H     1.11138693 +1  110.9964787 +1  167.3930275 +1     8     3     1
  H     1.11253012 +1  111.7411179 +1  160.6115683 +1     9     2     1
  C     1.27130174 +1  114.8942545 +1  -18.2643196 +1     4     1     2
  O     1.22167174 +1  124.4020170 +1  177.0885463 +1    16     4     1
  C     1.27505343 +1  119.5271369 +1    2.4020185 +1     6     1     2
  O     1.22152200 +1  123.5914937 +1  157.4820433 +1    18     6     1
  H     1.11833773 +1  109.2895253 +1  116.5039965 +1     8     3    14
  H     1.11806905 +1  109.5978216 +1  117.4120344 +1     9     2    15
  C     1.46261427 +1  105.8904822 +1  120.9345886 +1     2     1     9
  C     1.47807580 +1  107.5862921 +1  123.0791583 +1     3     1     8
  C     1.46324654 +1  102.1085942 +1  120.0335313 +1     2     1    22
  O     1.28688254 +1  119.0910839 +1 -178.9302123 +1    10     7    11
  H     1.11669899 +1  110.7497822 +1   85.4267381 +1    22     2     1
  H     1.10925454 +1  113.1467915 +1  119.2984115 +1    22     2    26
  H     1.10731723 +1  112.9282851 +1 -159.4208588 +1    23     3     1
  H     1.11436289 +1  111.1673903 +1 -119.4037140 +1    23     3    28
  H     1.11737822 +1  110.6798324 +1   66.9543657 +1    24     2     1
  H     1.10918315 +1  112.8958543 +1  120.3950222 +1    24     2    30
  H     1.11967192 +1  110.5335621 +1  118.1771937 +1     7     3    10
  H     1.10746604 +1  112.6940561 +1  119.5946728 +1     7     3    32