Accuracy

Fe(II)(H2O)5.Cl   3415 Fe(II)(H2O)5.Cl

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    #  Species Formula
  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
  3410 FeS4C2 (CIBGAV10) (Geo)C12H14O2S4Fe
  3411 FeS4C2 (CIBGAV10)C12H14O2S4Fe
  3412 Diisothiocyanato-bisthiazoline iron(II) (Geo)C14H16N6S6Fe
  3413 Iron(I) chloride (Geo)ClFe
  3414 Iron(I) chlorideClFe
  3415 Fe(II)(H2O)5.Cl H10O5ClFe
  3416 Fe(II)(H2O)5.Cl (Geo)H10O5ClFe
  3417 Aqua-chloro-bis(a-picolinato-N,O)-iron(iii)_(ACPICF) (Geo)C12H10N2O5ClFe
  3418 FeCl2Cl2Fe
  3419 FeCl2 (Geo)Cl2Fe
  3420 Iron(VI) dichloride dioxideO2Cl2Fe
  3421 Dichloro-(N-(2-salicylidene-ethyl)ethanolaminato)-iron(iii)_(WIQMOY) (Geo)C11H15N2O2Cl2Fe
  3422 Dichloro-(N-(2-(2-hydroxyethylamino)ethyl)salicylideneimine)-iron(iii) (WIQMOY) (Geo)C11H15N2O2Cl2Fe
  3423 FeCl3Cl3Fe
  3424 Fe(III)Cl3N2 (FINJIV) (Geo)C6H18N2Cl3Fe
  3425 Fe(III)Cl3N2 (FINJIV)C6H18N2Cl3Fe


ΔHf: -148.4 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.
  
 CHARGE=1 PM7
Fe(II)(H2O)5.Cl
 H=-148.4 HR=PW91D
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.21634342 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.10447436 +1  105.0517541 +1    0.0000000 +0     1     2     0
  O     2.09937227 +1  101.0396263 +1  110.2836385 +1     1     2     3
  O     2.08485111 +1   81.6342969 +1   72.4135706 +1     1     2     4
  O     2.10930872 +1   78.3597667 +1  106.9366182 +1     1     2     5
  O     2.14567821 +1  107.4446222 +1 -178.4784038 +1     1     6     2
  H     0.98402501 +1  113.7870952 +1  161.0752912 +1     7     1     5
  H     0.98109661 +1  112.7794673 +1 -120.0514996 +1     7     1     8
  H     0.99031654 +1  108.5824146 +1  -45.3013334 +1     4     1     2
  H     0.99113185 +1  113.6220446 +1 -116.7691560 +1     4     1    10
  H     0.98595382 +1  110.1567018 +1 -114.7609589 +1     6     1     2
  H     1.00793263 +1  111.5411219 +1  115.1299531 +1     6     1    12
  H     0.99179898 +1  107.9958252 +1   40.2337922 +1     3     1     2
  H     0.99655282 +1  110.2509936 +1 -112.2527046 +1     3     1    14
  H     1.00483900 +1  111.0387197 +1   15.3535204 +1     5     1     2
  H     1.00175513 +1  109.7600499 +1 -111.5974030 +1     5     1    16