Accuracy

Fe(III)Cl6 d5   3433 Fe(III)Cl6

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    #  Species Formula
  3423 FeCl3Cl3Fe
  3424 Fe(III)Cl3N2 (FINJIV) (Geo)C6H18N2Cl3Fe
  3425 Fe(III)Cl3N2 (FINJIV)C6H18N2Cl3Fe
  3426 Trichloro-bis(trimethylamine)-iron (Geo)C6H18N2Cl3Fe
  3427 Trichloro-(N,N',N''-trimethyl-triazacyclohexane-N,N',N'')-iron(iii) (Geo)C6H15N3Cl3Fe
  3428 Aqua-(1,10-phenanthroline-N,N')-trichloro-iron(iii) (Geo)C12H10N2OCl3Fe
  3429 Trichloro-(1,4,7-trithiacyclononane)-iron(iii) (Geo)C6H12S3Cl3Fe
  3430 Fe(III)Cl4(-) (Geo)Cl4Fe
  3431 Fe(II)Cl4(2-) (GOXLUA) (Geo)Cl4Fe
  3432 Fe(II)Cl4(2-) (GOXLUA)Cl4Fe
  3433 Fe(III)Cl6 Cl6Fe
  3434 Fe(III)Cl6 (DALLIL) (Geo)C3H15N6Cl6Fe
  3435 Fe2Fe2
  3436 Fe2(CO)9C9O9Fe2
  3437 Fe2(CO)9 (Geo)C9O9Fe2
  3438 Iron dichloride, dimerCl4Fe2
  3439 Iron trichloride, dimerCl6Fe2
  3440 Cobalt, cationCo
  3441 Cobalt, atomCo
  3442 Bicyclopentadienyl cobaltC10H10Co
  3443 Co(II)Cp2 (DCYPCO) (Geo)C10H10Co


ΔHf: -56.5 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 RELSCF=100 SHIFT=20 UHF SEXTET CHARGE=-3 PM7
Fe(III)Cl6
 H=-56.5 HR=PW91D
 
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.27338934 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.27338934 +1   90.0000000 +1    0.0000000 +0     1     2     0
 Cl     2.27338934 +1   90.0000000 +1   90.0000000 +1     1     2     3
 Cl     2.27338934 +1   90.0000000 +1   90.0000000 +1     1     2     4
 Cl     2.27338934 +1   90.0000000 +1   90.0000000 +1     1     2     5
 Cl     2.27338934 +1   90.0000000 +1  180.0000000 +1     1     6     2
 
   2  1    3    4    5    6    7