Accuracy

fe(ii)(en)3r   3332 Fe(II)(en)3 (Geo)

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    #  Species Formula
  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)3C6H24N6Fe
  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
  3342 FeC9 (BUDFEC01)C9H12OFe


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
 <Fe-N> GR=PW91D
 
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.13000000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.13000000 +0   83.0708184 +1    0.0000000 +0     1     2     0
  N     2.13000000 +0   94.7954803 +1   86.6280663 +1     1     2     3
  N     2.13000000 +0  177.2422424 +1   47.6334964 +1     1     2     3
  N     2.13000000 +0   94.7819036 +1 -178.0385757 +1     1     2     3
  N     2.13000000 +0   87.2815929 +1  -95.2339867 +1     1     2     3
  C     1.50687214 +1  107.9311828 +1   14.3210221 +1     3     1     2
  C     1.50687214 +0  107.9311828 +0   14.3325085 +1     2     1     3
  C     1.50687214 +0  107.9311828 +0  -80.9466010 +1     5     1     6
  C     1.50687214 +0  107.9311828 +0 -163.9344107 +1     4     1     2
  C     1.50687214 +0  107.9311828 +0  -80.7910987 +1     7     1     2
  C     1.50687214 +0  107.9311828 +0  100.9632318 +1     6     1     2
  H     1.11408671 +1  109.2352306 +1   81.2400694 +1     8     3     1
  H     1.11408671 +0  109.2352306 +0   81.2400694 +0     9     2     1
  H     1.11408671 +0  109.2352306 +0   81.2400694 +0    10     5     1
  H     1.11408671 +0  109.2352306 +0   81.2400694 +0    11     4     1
  H     1.11408671 +0  109.2352306 +0   81.2400694 +0    12     7     1
  H     1.11408671 +0  109.2352306 +0   81.2400694 +0    13     6     1
  H     1.11908423 +1  111.5856283 +1 -162.0072942 +1    13     6     1
  H     1.11908423 +0  111.5856283 +0 -162.0072942 +0     8     3     1
  H     1.11908423 +0  111.5856283 +0 -162.0072942 +0    12     7     1
  H     1.11908423 +0  111.5856283 +0 -162.0072942 +0     9     2     1
  H     1.11908423 +0  111.5856283 +0 -162.0072942 +0    10     5     1
  H     1.11908423 +0  111.5856283 +0 -162.0072942 +0    11     4     1
  H     1.02585712 +1  113.7993778 +1  136.0168097 +1     2     1     3
  H     1.02585712 +0  113.7993778 +0  136.0058601 +1     3     1     2
  H     1.02585712 +0  113.7993778 +0   40.7322336 +1     5     1     6
  H     1.02585712 +0  113.7993778 +0  -42.2709348 +1     4     1     2
  H     1.02585712 +0  113.7993778 +0 -137.3670598 +1     6     1     2
  H     1.02585712 +0  113.7993778 +0   40.9052256 +1     7     1     2
  H     1.02603266 +1  110.4232734 +1 -105.2258866 +1     2     1     3
  H     1.02603266 +0  110.4232734 +0  159.6622469 +1     7     1     2
  H     1.02603266 +0  110.4232734 +0 -105.2442992 +1     3     1     2
  H     1.02603266 +0  110.4232734 +0   76.4907813 +1     4     1     2
  H     1.02603266 +0  110.4232734 +0  159.4886121 +1     5     1     6
  H     1.02603266 +0  110.4232734 +0  -18.6136996 +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