Accuracy

Fe(III)Cl3N2 (FINJIV)   3425 Fe(III)Cl3N2 (FINJIV)

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    #  Species Formula
  3415 Fe(II)(H2O)5.ClH10O5ClFe
  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
  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)Cl6Cl6Fe
  3434 Fe(III)Cl6 (DALLIL) (Geo)C3H15N6Cl6Fe
  3435 Fe2Fe2


ΔHf: -91.7 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.
  
 UHF SEXTET PM7
Fe(III)Cl3N2 (FINJIV)
 H=-91.7 HR=PW91D
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.20450535 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.20479058 +1  120.2631386 +1    0.0000000 +0     1     2     0
  N     2.00978471 +1   90.0091004 +1  -90.1230278 +1     1     2     3
  N     2.00989348 +1   90.0201430 +1 -179.8122255 +1     1     2     4
  C     1.50207722 +1  110.4776258 +1 -179.9557894 +1     5     1     2
  C     1.50219745 +1  110.5664902 +1 -120.0855502 +1     5     1     6
  C     1.50219415 +1  110.4984936 +1 -179.7659290 +1     4     1     2
  C     1.50223859 +1  110.5918571 +1  120.0938702 +1     4     1     8
 Cl     2.20312956 +1  119.7476962 +1   89.9755273 +1     1     2     5
  C     1.50255416 +1  110.2843739 +1  119.9620947 +1     4     1     9
  C     1.50228130 +1  110.3025365 +1 -119.9750868 +1     5     1     7
  H     1.10140062 +1  111.7691516 +1  179.8977756 +1     6     5     1
  H     1.10862736 +1  110.9089978 +1  120.2854213 +1     6     5    13
  H     1.10839659 +1  110.9572756 +1  119.5084714 +1     6     5    14
  H     1.10160163 +1  111.7309786 +1 -179.2878036 +1     7     5     1
  H     1.10826890 +1  110.9101762 +1 -120.1957867 +1     7     5    16
  H     1.10823971 +1  110.9663518 +1 -119.5750178 +1     7     5    17
  H     1.10832362 +1  111.0005820 +1  -58.1140588 +1     8     4     1
  H     1.10834492 +1  110.8954083 +1  119.4538973 +1     8     4    19
  H     1.10158196 +1  111.7177506 +1  120.2634833 +1     8     4    20
  H     1.10825040 +1  110.9721593 +1  -60.4303911 +1     9     4     1
  H     1.10184148 +1  111.6658334 +1 -120.1200428 +1     9     4    22
  H     1.10823681 +1  110.9969147 +1 -120.2093756 +1     9     4    23
  H     1.10835483 +1  110.9346272 +1   59.3520973 +1    11     4     1
  H     1.10132889 +1  111.7805695 +1  120.2862740 +1    11     4    25
  H     1.10850086 +1  110.9002494 +1  120.1841192 +1    11     4    26
  H     1.10178404 +1  111.7021505 +1 -179.2134949 +1    12     5     1
  H     1.10821783 +1  110.9876679 +1  120.1580379 +1    12     5    28
  H     1.10833481 +1  110.9539525 +1  119.6095344 +1    12     5    29