Accuracy

fe(iii)(water)6   3374 Fe(III)(Water)6 2Tg

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    #  Species Formula
  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 2Tg H12O6Fe
  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


For electronic state 1,2,TG
ΔHf: 0.0 kcal/mol,     REF: Normal Ground State of Metal Complex.
  
 SHIFT=20 MECI ALLVECS CHARGE=3 OPEN(5,6) SYM PM7
Fe(III)(Water)6 2Tg
 H=0 HR=METALS ROOT=1,2,TG
 
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.00938245 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.00938245 +0   90.0000000 +0    0.0000000 +0     1     2     0
  O     2.00938245 +0   90.0000000 +0   90.0000000 +0     1     2     3
  O     2.00938245 +0   90.0000000 +0  180.0000000 +0     1     2     3
  O     2.00938245 +0   90.0000000 +0  -90.0000000 +0     1     2     3
  O     2.00938245 +0  180.0000000 +0    0.0000000 +0     1     2     3
  H     0.99960502 +1  126.8524867 +1    0.0000000 +0     2     1     3
  H     0.99960502 +0  126.8524867 +0 -180.0000000 +0     2     1     3
  H     0.99960502 +0  126.8524867 +0    0.0000000 +0     7     1     3
  H     0.99960502 +0  126.8524867 +0  180.0000000 +0     7     1     3
  H     0.99960502 +0  126.8524867 +0   90.0000000 +0     4     1     3
  H     0.99960502 +0  126.8524867 +0  -90.0000000 +0     4     1     3
  H     0.99960502 +0  126.8524867 +0   90.0000000 +0     6     1     3
  H     0.99960502 +0  126.8524867 +0  -90.0000000 +0     6     1     3
  H     0.99960502 +0  126.8524867 +0   90.0000000 +0     3     1     2
  H     0.99960502 +0  126.8524867 +0  -90.0000000 +0     3     1     2
  H     0.99960502 +0  126.8524867 +0   90.0000000 +0     5     1     2
  H     0.99960502 +0  126.8524867 +0  -90.0000000 +0     5     1     2
 
   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