Accuracy

H3Fe(III)(Ox)3r   3388 H3Fe(III)(Ox)3 (Geo)

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    #  Species Formula
  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
  3393 Fe(II)(H2O)5.F (Geo)H10O5FFe
  3394 FeF2F2Fe
  3395 FeF2 (Geo)F2Fe
  3396 Iron(VI) difluoride dioxideO2F2Fe
  3397 FeF3F3Fe
  3398 Fe(III)F6F6Fe


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.
  
 RELSCF=100 SHIFT=20 UHF SEXTET PM7
H3Fe(III)(Ox)3
 <Fe-O> <Fe-O> GR=PW91D
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.92019400 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.02638600 +1   82.9835241 +1    0.0000000 +0     1     2     0
  O     1.85849869 +1   89.8499246 +1  -73.9043766 +1     1     2     3
  O     1.83270831 +1   86.5532942 +1 -177.2255160 +1     1     4     2
  O     1.86630704 +1   94.2589320 +1  141.1067314 +1     1     2     3
  O     2.26772881 +1   73.7338947 +1  -72.4791720 +1     1     2     6
  C     1.30879637 +1  116.6825204 +1    7.0989484 +1     2     1     3
  C     1.23903083 +1  110.8524334 +1   -6.8763144 +1     3     1     2
  C     1.35678963 +1  115.3128736 +1  175.1199164 +1     4     1     2
  C     1.34498628 +1  112.8845083 +1  150.2509362 +1     5     1     6
  C     1.32088953 +1  128.9903860 +1  -75.3917959 +1     6     1     2
  C     1.22678491 +1  111.0912508 +1  102.4266706 +1     7     1     2
  O     1.18522045 +1  126.1139489 +1 -177.1065936 +1    12     6     1
  O     1.31399927 +1  124.2116641 +1  177.3038456 +1    13     7     1
  O     1.19335573 +1  122.5753094 +1 -179.1301057 +1    10     4     1
  O     1.32782337 +1  113.7880664 +1 -159.3095009 +1    11     5     1
  O     1.19267480 +1  128.1595732 +1  176.0289809 +1     8     2     1
  O     1.31876606 +1  120.1936458 +1 -175.7089031 +1     9     3     1
  H     1.00781373 +1  114.0288335 +1   -0.4119322 +1    15    13     7
  H     1.00372910 +1  111.3180098 +1  166.1258763 +1    17    11     5
  H     1.01288209 +1  112.4723801 +1  178.7073046 +1    19     9     3