Accuracy

iron(iii) edta   3383 Iron(III) EDTA

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    #  Species Formula
  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) EDTA C10H12N2O8Fe
  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
  3393 Fe(II)(H2O)5.F (Geo)H10O5FFe


ΔHf: -405.6 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 RELSCF=100 SHIFT=20 UHF SEXTET PM7
Iron(III) EDTA
 H=-405.6 HR=PW91D
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.19805834 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.19722136 +1   80.0545811 +1    0.0000000 +0     1     2     0
  O     1.95003512 +1   75.6116339 +1  168.8911492 +1     1     2     3
  O     2.04755631 +1   78.2978905 +1  -90.8692654 +1     1     2     4
  O     2.04784805 +1   76.3181651 +1 -158.1386450 +1     1     2     5
  C     1.49032227 +1  105.4380224 +1 -133.7001269 +1     3     1     2
  C     1.49401872 +1  110.1526349 +1  120.1461225 +1     3     1     7
  C     1.49385864 +1  110.0987740 +1  -13.6984198 +1     2     1     3
  C     1.54669165 +1  106.9884037 +1  -39.2351620 +1     7     3     1
  O     1.20576573 +1  121.5947887 +1 -156.0624501 +1    10     7     3
  C     1.28018325 +1  121.6060094 +1  -95.0554822 +1     5     1     2
  O     1.21267002 +1  126.8287349 +1  172.1159432 +1    12     5     1
  H     1.10851817 +1  112.0990535 +1  159.8603877 +1     8     3     1
  H     1.10854243 +1  112.1109471 +1  160.0114383 +1     9     2     1
  C     1.29864672 +1  122.5239610 +1  -25.8880085 +1     4     1     2
  O     1.20564349 +1  125.5717271 +1 -172.3721428 +1    16     4     1
  C     1.28019287 +1  121.6856145 +1  -12.8919964 +1     6     1     2
  O     1.21274569 +1  126.8288311 +1  172.5653789 +1    18     6     1
  H     1.11737913 +1  109.0536871 +1  117.7815130 +1     8     3    14
  H     1.11742699 +1  109.0665906 +1  117.7414476 +1     9     2    15
  C     1.48893428 +1  107.3264923 +1  121.9775468 +1     2     1     9
  C     1.48910970 +1  107.2400352 +1  121.9324263 +1     3     1     8
  C     1.49025077 +1  105.3328667 +1  117.9481819 +1     2     1    22
  O     1.29867320 +1  112.8063842 +1  178.6373647 +1    10     7    11
  H     1.11491324 +1  110.2871953 +1   78.5840769 +1    22     2     1
  H     1.10309267 +1  113.6287267 +1  120.3133367 +1    22     2    26
  H     1.10297862 +1  113.6356378 +1 -161.3220400 +1    23     3     1
  H     1.11501074 +1  110.2423409 +1 -120.3402576 +1    23     3    28
  H     1.12158860 +1  110.3653743 +1   76.0929899 +1    24     2     1
  H     1.10235717 +1  113.7325189 +1  121.2754176 +1    24     2    30
  H     1.12159267 +1  110.3627550 +1  115.7077663 +1     7     3    10
  H     1.10234263 +1  113.7190399 +1  121.2493636 +1     7     3    32