PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

Fe(III)F6 d5   3399 Fe(III)F6

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    #  Species Formula
  3389 H3Fe(III)(Ox)3 (Geo)C6H3O12Fe
  3390 FeFFFe
  3391 Iron(I) fluoride (Geo)FFe
  3392 Iron(I) fluorideFFe
  3393 Fe(II)(H2O)5.FH10O5FFe
  3394 Fe(II)(H2O)5.F (Geo)H10O5FFe
  3395 FeF2F2Fe
  3396 FeF2 (Geo)F2Fe
  3397 Iron(VI) difluoride dioxideO2F2Fe
  3398 FeF3F3Fe
  3399 Fe(III)F6 F6Fe
  3400 Fe(III)F6 d5 (Geo)F6Fe
  3401 Fe(CO)4(PEt3)C10H15O4PFe
  3402 FeSSFe
  3403 FeCpS(CO)2 (CEYTFE) (Geo)C9H10O2SFe
  3404 FeCpS(CO)2 (CEYTFE)C9H10O2SFe
  3405 Dicarbonyl ethylenediamine bis(phenylthiolato) iron (Geo)C16H18N2O2S2Fe
  3406 bis(beta-dimethylcysteinyl)-iron (LERJIB) (Geo)C10H18N2O4S2Fe
  3407 FeP4S2 (JIYFAY) (Geo)C12H34P4S2Fe
  3408 tris(N-Methylformothiohydroxamato)-iron(iii) (TFORHI10) (Geo)C6H12N3O3S3Fe
  3409 Tris(N,N-dimethylthiocarbamato)-iron(III) (Geo)C9H18N3O3S3Fe


ΔHf: -175.3 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.
  
 SYMMETRY OPEN(5,6) ALLVECS CHARGE=-3 SHIFT=80 PM7
Fe(III)F6
 H=-175.3 HR=PW91D
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  F     1.83923496 +1    0.0000000 +0    0.0000000 +0     1     0     0
  F     1.83923496 +1   90.0000000 +1    0.0000000 +0     1     2     0
  F     1.83923496 +1   90.0000000 +1   90.0000000 +1     1     2     3
  F     1.83923496 +1   90.0000000 +1   90.0000000 +1     1     2     4
  F     1.83923496 +1   90.0000000 +1   90.0000000 +1     1     2     5
  F     1.83923496 +1   90.0000000 +1  180.0000000 +1     1     6     2