Accuracy

fe(ii)(en)3   3331 Fe(II)(en)3

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    #  Species Formula
  3321 Fe(C5H5)2 D5d (Geo)C10H10Fe
  3322 Toluene-(2,2'-bipyridine)-iron(0) (Geo)C17H16N2Fe
  3323 Fe(II)(NH3)6H18N6Fe
  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)3 C6H24N6Fe
  3332 Fe(II)(en)3 (Geo)C6H24N6Fe
  3333 cis-Dicyanotetra(methylisocyanide) iron(ii) (CNMCFE) (Geo)C10H12N6Fe
  3334 Ferrous tris(ortho phenantholine)C36H24N6Fe
  3335 Ferrous tris(ortho phenantholine) (Geo)C36H24N6Fe
  3336 FeO(+)OFe
  3337 FeOOFe
  3338 FeO (Geo)OFe
  3339 FeOHHOFe
  3340 FeOH (Geo)HOFe
  3341 FeC9 (BUDFEC01) (Geo)C9H12OFe


ΔHf: 283.9 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.
  
 MECI SYMMETRY CHARGE=2 PM7
Fe(II)(en)3
 H=283.9 HR=PW91D
 
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.10422526 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.10422526 +0   83.5109903 +1    0.0000000 +0     1     2     0
  N     2.10422526 +0   94.5565315 +1   86.7310907 +1     1     2     3
  N     2.10422526 +0  177.5074032 +1   47.7653122 +1     1     2     3
  N     2.10422526 +0   94.5229947 +1 -178.2074291 +1     1     2     3
  N     2.10422526 +0   87.2998690 +1  -94.9442889 +1     1     2     3
  C     1.50899940 +1  108.4058298 +1   14.1179021 +1     3     1     2
  C     1.50899940 +0  108.4058298 +0   14.0977824 +1     2     1     3
  C     1.50899940 +0  108.4058298 +0  -80.9870506 +1     5     1     6
  C     1.50899940 +0  108.4058298 +0 -164.2424084 +1     4     1     2
  C     1.50899940 +0  108.4058298 +0  -80.7073799 +1     7     1     2
  C     1.50899940 +0  108.4058298 +0  100.8118871 +1     6     1     2
  H     1.11388417 +1  109.2837956 +1   81.9858925 +1     8     3     1
  H     1.11388417 +0  109.2837956 +0   81.9858925 +0     9     2     1
  H     1.11388417 +0  109.2837956 +0   81.9858925 +0    10     5     1
  H     1.11388417 +0  109.2837956 +0   81.9858925 +0    11     4     1
  H     1.11388417 +0  109.2837956 +0   81.9858925 +0    12     7     1
  H     1.11388417 +0  109.2837956 +0   81.9858925 +0    13     6     1
  H     1.11876078 +1  111.5693161 +1 -161.2480406 +1    13     6     1
  H     1.11876078 +0  111.5693161 +0 -161.2480406 +0     8     3     1
  H     1.11876078 +0  111.5693161 +0 -161.2480406 +0    12     7     1
  H     1.11876078 +0  111.5693161 +0 -161.2480406 +0     9     2     1
  H     1.11876078 +0  111.5693161 +0 -161.2480406 +0    10     5     1
  H     1.11876078 +0  111.5693161 +0 -161.2480406 +0    11     4     1
  H     1.02711638 +1  113.9149991 +1  135.8636057 +1     2     1     3
  H     1.02711638 +0  113.9149991 +0  135.8934870 +1     3     1     2
  H     1.02711638 +0  113.9149991 +0   40.7255787 +1     5     1     6
  H     1.02711638 +0  113.9149991 +0  -42.4646106 +1     4     1     2
  H     1.02711638 +0  113.9149991 +0 -137.4649242 +1     6     1     2
  H     1.02711638 +0  113.9149991 +0   41.0568166 +1     7     1     2
  H     1.02714894 +1  110.6050063 +1 -105.4962938 +1     2     1     3
  H     1.02714894 +0  110.6050063 +0  159.6981900 +1     7     1     2
  H     1.02714894 +0  110.6050063 +0 -105.4753682 +1     3     1     2
  H     1.02714894 +0  110.6050063 +0   76.1765651 +1     4     1     2
  H     1.02714894 +0  110.6050063 +0  159.3692866 +1     5     1     6
  H     1.02714894 +0  110.6050063 +0  -18.8275241 +1     6     1     2
 
   2  1    3    4    5    6    7
   8  1    9   10   11   12   13
   8  2    9   10   11   12   13
  14  1   15   16   17   18   19
  14  2   15   16   17   18   19
  14  3   15   16   17   18   19
  20  1   21   22   23   24   25
  20  2   21   22   23   24   25
  20  3   21   22   23   24   25
  26  1   27   28   29   30   31
  26  2   27   28   29   30   31
  32  1   33   34   35   36   37
  32  2   33   34   35   36   37