Accuracy

iron(iii) edta r   3382 Iron(III) EDTA (Geo)

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    #  Species Formula
  3372 Fe(II)(H2O)5.OH (Geo)H11O6Fe
  3373 Fe(III)(H2O)6 (Geo)H12O6Fe
  3374 Fe(III)(Water)6 2TgH12O6Fe
  3375 Fe(II)(H2O)6, 2+ion (Geo)H12O6Fe
  3376 Fe(CO)3C2 (FCPENO) (Geo)C8H2O6Fe
  3377 Fe(CO)3C2 (FCPENO)C8H2O6Fe
  3378 Bis(acetylacetonateo) diaqua iron(III) (Geo)C10H18O6Fe
  3379 Fe(II)(Acac)3 anionC15H21O6Fe
  3380 Diaqua-bis(a-pyridinecarboxylato)-iron(ii) (TUBWES) (Geo)C12H12N2O6Fe
  3381 Diaqua-bis(pyrazine-carboxylato)-iron(II) (Geo)C10H10N4O6Fe
  3382 Iron(III) EDTA (Geo) C10H12N2O8Fe
  3383 Iron(III) EDTAC10H12N2O8Fe
  3384 Aqua-(ethylenediaminetriacetatoacetic_acid-N,N',O,O',O'')-iron(iii) (EDTAFE10) (Geo)C10H15N2O9Fe
  3385 Fe(III)(Ox)3C6O12Fe
  3386 Fe(III)(Ox)3 (Geo)C6O12Fe
  3387 H3Fe(III)(Ox)3C6H3O12Fe
  3388 H3Fe(III)(Ox)3 (Geo)C6H3O12Fe
  3389 FeFFFe
  3390 Iron(I) fluoride (Geo)FFe
  3391 Iron(I) fluorideFFe
  3392 Fe(II)(H2O)5.FH10O5FFe


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 RELSCF=100 SHIFT=20 UHF SEXTET PM7
Iron(III) EDTA
 <Fe-N> GR=PW91D
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.02559400 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.20956580 +1   82.9209484 +1    0.0000000 +0     1     2     0
  O     1.97915896 +1   77.4763715 +1  169.2382957 +1     1     2     3
  O     2.05109601 +1   79.9560564 +1  -92.5571422 +1     1     2     4
  O     2.06775335 +1   78.9009497 +1 -155.4885523 +1     1     2     5
  C     1.48838605 +1  105.3882697 +1 -133.6413075 +1     3     1     2
  C     1.49122736 +1  107.3380907 +1  119.8537335 +1     3     1     7
  C     1.50702112 +1  111.5242469 +1  -12.7994980 +1     2     1     3
  C     1.54721663 +1  106.6884589 +1  -38.9049536 +1     7     3     1
  O     1.20534604 +1  121.5994905 +1 -155.9767179 +1    10     7     3
  C     1.28029476 +1  122.5976710 +1  -97.0097999 +1     5     1     2
  O     1.21288784 +1  126.7521482 +1  172.5625534 +1    12     5     1
  H     1.10833264 +1  112.5356714 +1  158.0308857 +1     8     3     1
  H     1.10775301 +1  111.4906549 +1  159.4904753 +1     9     2     1
  C     1.29256234 +1  119.8927670 +1  -26.9062478 +1     4     1     2
  O     1.20533148 +1  127.2258922 +1 -172.5560516 +1    16     4     1
  C     1.27754594 +1  118.1935976 +1  -14.5238257 +1     6     1     2
  O     1.21194969 +1  127.8724088 +1  172.5461357 +1    18     6     1
  H     1.11715130 +1  109.3688162 +1  118.3489155 +1     8     3    14
  H     1.11769825 +1  108.7547947 +1  117.3782332 +1     9     2    15
  C     1.50064768 +1  108.3695734 +1  121.8436689 +1     2     1     9
  C     1.48769701 +1  108.5076802 +1  121.5368847 +1     3     1     8
  C     1.50244201 +1  107.7016077 +1  117.9065510 +1     2     1    22
  O     1.30106001 +1  113.1728048 +1  178.4489213 +1    10     7    11
  H     1.11540368 +1  110.0984042 +1   75.9655537 +1    22     2     1
  H     1.10155254 +1  113.3043952 +1  120.1621869 +1    22     2    26
  H     1.10279795 +1  113.6974811 +1 -158.9616073 +1    23     3     1
  H     1.11483682 +1  110.2091205 +1 -120.3638908 +1    23     3    28
  H     1.12084288 +1  110.4797836 +1   74.8420402 +1    24     2     1
  H     1.10048050 +1  113.3171900 +1  121.3028734 +1    24     2    30
  H     1.12094136 +1  110.7228500 +1  115.8181278 +1     7     3    10
  H     1.10264249 +1  113.7824687 +1  121.3928779 +1     7     3    32