Accuracy

Fe(III)(H2O)6r   3373 Fe(III)(H2O)6 (Geo)

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    #  Species Formula
  3363 Fe(CO)2(NO)2 (Geo)C2N2O4Fe
  3364 bis(Pyridine)-tetra-aqua-iron(ii) (NEJBOT01) (Geo)C10H18N2O4Fe
  3365 FeN3O2C16H11N5O4Fe
  3366 FeN3O2 (Geo)C16H11N5O4Fe
  3367 Fe(CO)5 (FOJBOV) (Geo)C5O5Fe
  3368 Fe(CO)5 (FOJBOV)C5O5Fe
  3369 FeCp(CO)2(NO3) (CNOFEA) (Geo)C7H5NO5Fe
  3370 FeCp(CO)2(NO3) (CNOFEA)C7H5NO5Fe
  3371 Fe(II)(H2O)4(OH)2 (Geo)H10O6Fe
  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


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=3 RELSCF=100 SHIFT=20 UHF SEXTET SYMMETRY PM7
Fe(III)(H2O)6
 <Fe-O> GR=PW91D
 
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.06000000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.06000000 +0   90.0000000 +0    0.0000000 +0     1     2     0
  O     2.06000000 +0   90.0000000 +0   90.0000000 +0     1     2     3
  O     2.06000000 +0   90.0000000 +0   90.0000000 +0     1     2     4
  O     2.06000000 +0   90.0000000 +0   90.0000000 +0     1     2     5
  O     2.06000000 +0   90.0000000 +0 -180.0000000 +0     1     6     2
  H     1.00992125 +1  128.3267782 +1    0.0000000 +0     2     1     3
  H     1.00992125 +0  128.3267782 +0 -180.0000000 +0     2     1     8
  H     1.00992125 +0  128.3267782 +0    0.0000000 +0     7     1     3
  H     1.00992125 +0  128.3267782 +0 -180.0000000 +0     7     1    10
  H     1.00992125 +0  128.3267782 +0    0.0000000 +0     4     1     2
  H     1.00992125 +0  128.3267782 +0 -180.0000000 +0     4     1    12
  H     1.00992125 +0  128.3267782 +0 -180.0000000 +0     6     1     2
  H     1.00992125 +0  128.3267782 +0 -180.0000000 +0     6     1    14
  H     1.00992125 +0  128.3267782 +0   90.0000000 +0     3     1     2
  H     1.00992125 +0  128.3267782 +0 -180.0000000 +0     3     1    16
  H     1.00992125 +0  128.3267782 +0   90.0000000 +0     5     1     2
  H     1.00992125 +0  128.3267782 +0 -180.0000000 +0     5     1    18
 
   2  1    3    4    5    6    7
   8  1    9   10   11   12   13   14   15   16   17   18
   8  1   19
   8  2    9   10   11   12   13   14   15   16   17   18
   8  2   19