Accuracy

fe(iii)f6 d5_r   3399 Fe(III)F6 d5 (Geo)

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    #  Species Formula
  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
  3399 Fe(III)F6 d5 (Geo) F6Fe
  3400 Fe(CO)4(PEt3)C10H15O4PFe
  3401 FeSSFe
  3402 FeCpS(CO)2 (CEYTFE) (Geo)C9H10O2SFe
  3403 FeCpS(CO)2 (CEYTFE)C9H10O2SFe
  3404 Dicarbonyl ethylenediamine bis(phenylthiolato) iron (Geo)C16H18N2O2S2Fe
  3405 bis(beta-dimethylcysteinyl)-iron (LERJIB) (Geo)C10H18N2O4S2Fe
  3406 FeP4S2 (JIYFAY) (Geo)C12H34P4S2Fe
  3407 tris(N-Methylformothiohydroxamato)-iron(iii) (TFORHI10) (Geo)C6H12N3O3S3Fe
  3408 Tris(N,N-dimethylthiocarbamato)-iron(III) (Geo)C9H18N3O3S3Fe
  3409 tris(2-Mercaptopyridine N-oxide)-iron(iii) (PEDKEO) (Geo)C15H12N3O3S3Fe


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.
  
 SYMMETRY UHF SEXTET CHARGE=-3 SHIFT=80 PM7
Fe(III)F6 d5
 <Fe-F> GR=PW91D GWT=0.1666
 
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  F     2.06100000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  F     2.06100000 +1   90.0000000 +1    0.0000000 +0     1     2     0
  F     2.06100000 +1   90.0000000 +1  180.0000000 +1     1     2     3
  F     2.06100000 +1  180.0000000 +1    0.0000000 +1     1     2     3
  F     2.06100000 +1   90.0000000 +1   90.0000000 +1     1     2     3
  F     2.06100000 +1   90.0000000 +1  -90.0000000 +1     1     2     3
 
   2  1    3    4    5    6    7