Accuracy

fe(ii)(nh3)6r   3324 Fe(II)(NH3)6 (Geo)

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    #  Species Formula
  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)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


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 SYMMETRY PM7
Fe(II)(NH3)6
 <Fe-N> GR=PW91D GWT=0.1666
 
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.10328100 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.10328100 +0   91.6002461 +1    0.0000000 +0     1     2     0
  N     2.10328100 +0   91.0108067 +1 -179.5643402 +1     1     3     2
  N     2.10328100 +0   88.7197847 +1 -179.5484275 +1     1     2     3
  N     2.10328100 +0   89.9313757 +1  -91.0045276 +1     1     2     5
  H     2.10328100 +0   94.6923721 +1   41.5120814 +1     6     1     2
  H     0.99978597 +1  126.5860301 +1  -90.9007293 +1     6     1     7
  H     0.99319743 +1  123.4269920 +1  -45.4090235 +1     5     1     2
  H     3.05979570 +1   89.7265113 +1   -9.6891213 +1     5     1     9
  H     1.02191551 +1  113.8769759 +1 -137.0082274 +1     4     1     5
  H     1.02916104 +1  109.0317246 +1  118.1940428 +1     4     1    11
  H     1.02671223 +1  111.5726058 +1  128.7754850 +1     3     1     2
  H     1.02472568 +1  113.5672001 +1 -119.0042670 +1     3     1    13
  H     1.01980198 +1  115.9744914 +1   21.6348938 +1     2     1     3
  H     1.02811550 +1  111.4662180 +1 -122.2202209 +1     2     1    15
  N     2.07547076 +1   90.0723899 +1  179.0209076 +1     1     2     6
  H     1.02396988 +1  114.4849183 +1  171.3546257 +1    17     1     2
  H     1.02329513 +1  114.5922673 +1 -122.7697055 +1    17     1    18
  H     1.02680348 +1  110.1995252 +1 -116.6617135 +1     2     1    16
  H     1.02421769 +1  113.9107755 +1 -121.4216176 +1     3     1    14
  H     1.02124416 +1  115.0659204 +1  118.7899532 +1     4     1    12
  H     0.99139044 +1  125.0248314 +1 -167.0036299 +1     5     1    10
  H     1.00318663 +1  121.7432378 +1 -179.1906863 +1     6     1     8
  H     1.03167367 +1  109.5954884 +1 -118.9702325 +1    17     1    19
 
   2  1    3    4    5    6    7