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

Fe(II)(H2O)5.Clr   3417 Fe(II)(H2O)5.Cl (Geo)

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    #  Species Formula
  3407 FeP4S2 (JIYFAY) (Geo)C12H34P4S2Fe
  3408 tris(N-Methylformothiohydroxamato)-iron(iii) (TFORHI10) (Geo)C6H12N3O3S3Fe
  3409 Tris(N,N-dimethylthiocarbamato)-iron(III) (Geo)C9H18N3O3S3Fe
  3410 tris(2-Mercaptopyridine N-oxide)-iron(iii) (PEDKEO) (Geo)C15H12N3O3S3Fe
  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 dioxideO2Cl2Fe
  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


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.
  
 CHARGE=1 PM7
Fe(II)(H2O)5.Cl
 <Fe-Cl> <Fe-O> GR=PW91D
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.28939400 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.05818100 +1  106.4111689 +1    0.0000000 +0     1     2     0
  O     2.10451404 +1   77.8178288 +1   69.1653759 +1     1     2     3
  O     2.11007058 +1   77.7837023 +1  117.1381758 +1     1     2     4
  O     2.09689474 +1  107.3908930 +1   68.2417246 +1     1     2     5
  O     2.11046805 +1   76.2443891 +1  176.2900721 +1     1     6     2
  H     0.99584614 +1  110.6221275 +1  167.6136089 +1     7     1     5
  H     0.99381280 +1  110.7697911 +1 -112.6399619 +1     7     1     8
  H     1.00664809 +1  112.1872498 +1    4.1224751 +1     4     1     2
  H     0.98354421 +1  111.4290064 +1  118.0205295 +1     4     1    10
  H     0.99876257 +1  110.2659650 +1  -66.2192243 +1     6     1     2
  H     0.99305969 +1  107.4615588 +1  111.7618310 +1     6     1    12
  H     1.00221790 +1  110.8279041 +1   74.0407370 +1     3     1     2
  H     0.99613423 +1  107.2613773 +1 -112.0781080 +1     3     1    14
  H     1.00650241 +1  111.5585450 +1   -2.8835658 +1     5     1     2
  H     0.98311960 +1  111.7232533 +1 -117.2244497 +1     5     1    16