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

zinc (ii) edtar   3742 Zinc(II) (EDTA) (Geo)

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    #  Species Formula
  3732 Zn(OH)2.(H2O)4 (Geo)H10O6Zn
  3733 Zn(II)(H2O)5.OHH11O6Zn
  3734 Zn(II)(H2O)5.OH (Geo)H11O6Zn
  3735 Zn(II)(H2O)6H12O6Zn
  3736 Zn(II)(H2O)6 (Geo)H12O6Zn
  3737 Zn(II)O6(2+) (ZNAQBS) (Geo)H12O6Zn
  3738 Zn(II)O6(2+) (ZNAQBS)H12O6Zn
  3739 Zn(II)O6 (ZNAQAC02) (Geo)C4H10O6Zn
  3740 Zn(II)O6 (ZNAQAC02)C4H10O6Zn
  3741 Zinc(II) (EDTA)C10H12N2O8Zn
  3742 Zinc(II) (EDTA) (Geo) C10H12N2O8Zn
  3743 H3Zn(Ox)3C6H3O12Zn
  3744 H3Zn(Ox)3 (Geo)C6H3O12Zn
  3745 Zn(CH2SiMe3)2C8H22Si2Zn
  3746 Zn[N(SiMe3)2]2C12H36N2Si4Zn
  3747 Zinc sulfideSZn
  3748 Zn(II)S2N2 (XUSTAG) (Geo)C4H12N2S2Zn
  3749 Zn(II)S2N2 (XUSTAG)C4H12N2S2Zn
  3750 Zn(II)O3S2 (GAYZIP) (Geo)C4H6N2O5S2Zn
  3751 Zn(II)O3S2 (GAYZIP)C4H6N2O5S2Zn
  3752 [Zn(CH3S)3](-)C3H9S3Zn


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=-2 PM7
Zinc(II) (EDTA)
 <Zn-N> <><> <Zn-O> GR=PW91D
 Zn     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.29740500 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.99206235 +1   87.0609405 +1    0.0000000 +0     1     2     0
  O     2.07871900 +1   80.5803933 +1  128.8919943 +1     1     2     3
  O     5.28556777 +1   98.7569372 +1 -102.3121997 +1     1     2     4
  O     5.60953783 +1   25.2054294 +1 -133.1395883 +1     1     2     5
  C     1.49959867 +1  105.6167233 +1 -130.7854274 +1     3     1     2
  C     1.50867719 +1  106.5827637 +1  117.4195756 +1     3     1     7
  C     1.49657017 +1   98.5652826 +1  -16.3190834 +1     2     1     3
  C     1.54836165 +1  111.4894871 +1    6.7232999 +1     7     3     1
  O     1.21966831 +1  118.2760448 +1  169.6448632 +1    10     7     3
  C     1.23232006 +1   38.8043505 +1  -70.2667280 +1     5     1     2
  O     1.23557092 +1  129.9312384 +1 -174.3383878 +1    12     5     1
  H     1.11513250 +1  110.8866601 +1  164.2541468 +1     8     3     1
  H     1.11597124 +1  111.6638830 +1  164.0666884 +1     9     2     1
  C     1.27708203 +1  114.7150145 +1  -12.4027861 +1     4     1     2
  O     1.22525114 +1  122.9898623 +1 -158.7206394 +1    16     4     1
  C     1.23495664 +1   39.5176611 +1    6.2048901 +1     6     1     2
  O     1.23513576 +1  129.5302321 +1 -178.0091548 +1    18     6     1
  H     1.11151848 +1  109.0810259 +1  116.6043532 +1     8     3    14
  H     1.11150464 +1  109.2991000 +1  116.7938054 +1     9     2    15
  C     1.47895026 +1  116.9175824 +1  119.8869066 +1     2     1     9
  C     1.48866045 +1  113.4500903 +1  121.8842065 +1     3     1     8
  C     1.48304625 +1  106.1816526 +1  124.7621264 +1     2     1    22
  O     1.28572872 +1  118.1985319 +1  177.6578423 +1    10     7    11
  H     1.10521589 +1  109.9085166 +1  -57.8737377 +1    22     2     1
  H     1.10581439 +1  109.1929120 +1  117.2724923 +1    22     2    26
  H     1.10674546 +1  109.4392283 +1   52.0064905 +1    23     3     1
  H     1.10680796 +1  110.0808451 +1 -117.8242529 +1    23     3    28
  H     1.11362155 +1  112.3044121 +1  139.2227008 +1    24     2     1
  H     1.11099527 +1  110.6892677 +1  115.9647221 +1    24     2    30
  H     1.11072498 +1  112.4647968 +1  124.2776077 +1     7     3    10
  H     1.11297815 +1  111.4951743 +1  115.0662340 +1     7     3    32