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

iron(vi) dichloride dioxide   3421 Iron(VI) dichloride dioxide

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  3411 FeS4C2 (CIBGAV10) (Geo)C12H14O2S4Fe
  3412 FeS4C2 (CIBGAV10)C12H14O2S4Fe
  3413 Diisothiocyanato-bisthiazoline iron(II) (Geo)C14H16N6S6Fe
  3414 Iron(I) chloride (Geo)ClFe
  3415 Iron(I) chlorideClFe
  3416 Fe(II)(H2O)5.ClH10O5ClFe
  3417 Fe(II)(H2O)5.Cl (Geo)H10O5ClFe
  3418 Aqua-chloro-bis(a-picolinato-N,O)-iron(iii)_(ACPICF) (Geo)C12H10N2O5ClFe
  3419 FeCl2Cl2Fe
  3420 FeCl2 (Geo)Cl2Fe
  3421 Iron(VI) dichloride dioxide O2Cl2Fe
  3422 Dichloro-(N-(2-salicylidene-ethyl)ethanolaminato)-iron(iii)_(WIQMOY) (Geo)C11H15N2O2Cl2Fe
  3423 Dichloro-(N-(2-(2-hydroxyethylamino)ethyl)salicylideneimine)-iron(iii) (WIQMOY) (Geo)C11H15N2O2Cl2Fe
  3424 FeCl3Cl3Fe
  3425 Fe(III)Cl3N2 (FINJIV) (Geo)C6H18N2Cl3Fe
  3426 Fe(III)Cl3N2 (FINJIV)C6H18N2Cl3Fe
  3427 Trichloro-bis(trimethylamine)-iron (Geo)C6H18N2Cl3Fe
  3428 Trichloro-(N,N',N''-trimethyl-triazacyclohexane-N,N',N'')-iron(iii) (Geo)C6H15N3Cl3Fe
  3429 Aqua-(1,10-phenanthroline-N,N')-trichloro-iron(iii) (Geo)C12H10N2OCl3Fe
  3430 Trichloro-(1,4,7-trithiacyclononane)-iron(iii) (Geo)C6H12S3Cl3Fe
  3431 Fe(III)Cl4(-) (Geo)Cl4Fe


Dipole: 0.2 Debye,     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.
I.P.: 7.6 eV,     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.
  
 PM7
Iron(VI) dichloride dioxide
 I=7.62 IR=PW91D D=0.22 DR=PW91D
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.17867599 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.57862144 +1   96.2867646 +1    0.0000000 +0     1     2     0
  O     1.57875739 +1   96.2966976 +1  167.1097510 +1     1     2     3
 Cl     2.17912288 +1   90.9593663 +1   96.4163344 +1     1     2     4