Accuracy

fe(ii)(nh3)6   3323 Fe(II)(NH3)6

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    #  Species Formula
  3313 Iron, 3F(g) 3d(7)4s(1)Fe
  3314 Iron, atomFe
  3315 FeH(+) (Geo)HFe
  3316 FeH (Geo)HFe
  3317 Fe-CH3CH3Fe
  3318 Fe(III)Cp2(+) (FERRIC) (Geo)C10H10Fe
  3319 Fe(III)Cp2(+) (FERRIC)C10H10Fe
  3320 Fe(C5H5)2 D5dC10H10Fe
  3321 Fe(C5H5)2 D5d (Geo)C10H10Fe
  3322 Toluene-(2,2'-bipyridine)-iron(0) (Geo)C17H16N2Fe
  3323 Fe(II)(NH3)6 H18N6Fe
  3324 Fe(II)(NH3)6 (Geo)H18N6Fe
  3325 Fe(III)(CN)6(3-) (JIHPAR) (Geo)C6N6Fe
  3326 Fe(III)(CN)6(3-)C6N6Fe
  3327 [Fe(II)(CN)6](4-) 1T1(g)C6N6Fe
  3328 [Fe(II)(CN)6](4-) 1T2(g)C6N6Fe
  3329 [Fe(II)(CN)6](4-)C6N6Fe
  3330 [Fe(II)(CN)6](4-) (Geo)C6N6Fe
  3331 Fe(II)(en)3C6H24N6Fe
  3332 Fe(II)(en)3 (Geo)C6H24N6Fe
  3333 cis-Dicyanotetra(methylisocyanide) iron(ii) (CNMCFE) (Geo)C10H12N6Fe


ΔHf: 266.4 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=2 UHF PM7
Fe(II)(NH3)6
 H=266.4 HR=PW91D
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.12342775 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.12176400 +1   90.7745355 +1    0.0000000 +0     1     2     0
  N     2.12131162 +1   88.9900387 +1  179.9922216 +1     1     3     2
  N     2.12321858 +1   89.0029715 +1 -179.9401729 +1     1     2     3
  N     2.12261418 +1   90.8870689 +1  -90.8937742 +1     1     2     5
  H     1.02023111 +1  112.1555899 +1  119.1290029 +1     6     1     2
  H     1.01956409 +1  113.3799925 +1 -119.8783860 +1     6     1     7
  H     1.02006231 +1  112.9874326 +1   43.0809917 +1     5     1     2
  H     1.01991875 +1  112.6497132 +1 -119.9370003 +1     5     1     9
  H     1.01969915 +1  112.8366346 +1 -138.3885356 +1     4     1     5
  H     1.01978178 +1  112.7793978 +1  119.7959875 +1     4     1    11
  H     1.01960369 +1  113.3281549 +1  138.2409770 +1     3     1     2
  H     1.02021428 +1  112.2660665 +1 -119.9201914 +1     3     1    13
  H     1.02047640 +1  112.3655040 +1   40.4365027 +1     2     1     3
  H     1.01971648 +1  112.9847426 +1 -119.6659277 +1     2     1    15
  N     2.12258994 +1   89.5016549 +1  179.4990074 +1     1     2     6
  H     1.02020633 +1  112.4159576 +1 -139.3767898 +1    17     1     2
  H     1.01941373 +1  113.4011108 +1 -120.1945711 +1    17     1    18
  H     1.01972269 +1  113.2453843 +1 -120.2620327 +1     2     1    16
  H     1.01950651 +1  112.9586406 +1 -119.7694872 +1     3     1    14
  H     1.01971315 +1  112.8573092 +1  120.2245069 +1     4     1    12
  H     1.01960757 +1  112.9101740 +1 -120.0898758 +1     5     1    10
  H     1.01955736 +1  113.0883328 +1 -120.4953170 +1     6     1     8
  H     1.01984034 +1  112.6881242 +1 -120.1930727 +1    17     1    19