PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

FeCO(1,3-C4H6)2r   3345 FeCO(1,3-C4H6)2 (Geo)

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    #  Species Formula
  3335 Ferrous tris(ortho phenantholine)C36H24N6Fe
  3336 Ferrous tris(ortho phenantholine) (Geo)C36H24N6Fe
  3337 FeO(+)OFe
  3338 FeOOFe
  3339 FeO (Geo)OFe
  3340 FeOHHOFe
  3341 FeOH (Geo)HOFe
  3342 FeC9 (BUDFEC01) (Geo)C9H12OFe
  3343 FeC9 (BUDFEC01)C9H12OFe
  3344 FeCO(1,3-C4H6)2C9H12OFe
  3345 FeCO(1,3-C4H6)2 (Geo) C9H12OFe
  3346 FeO2 3B1O2Fe
  3347 FeO2 5B2O2Fe
  3348 Fe(OH)2H2O2Fe
  3349 Methyl iron(III) dihydroxide (Geo)CH5O2Fe
  3350 FeCp(CO)2(CN) (ACODUR) (Geo)C8H5NO2Fe
  3351 FeCp(CO)2(CN) (ACODUR)C8H5NO2Fe
  3352 FeCp(CO)2(MECN)(+) (CPACFE) (Geo)C9H8NO2Fe
  3353 FeCp(CO)2(MECN)(+) (CPACFE)C9H8NO2Fe
  3354 Cyclobutadiene iron tricarbonyl (Geo)C7H4O3Fe
  3355 Fe(CO)3(C4H6)C7H6O3Fe


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.
  
 KING PM7
FeCO(1,3-C4H6)2
 <Fe-C><> <Fe-C(O)> GR=PW91D
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.11245000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.81691245 +1   88.7449280 +1    0.0000000 +0     1     2     0
  C     2.08651187 +1   99.9467402 +1  -86.8028585 +1     1     2     3
  C     2.08387763 +1   79.6865344 +1  174.9620000 +1     1     2     4
  C     1.44738940 +1   71.5055148 +1   71.3731396 +1     5     1     2
  C     1.44114179 +1   71.2494038 +1 -159.8378087 +1     2     1     3
  O     1.14665794 +1  130.3557559 +1  179.9394877 +1     3     2     1
  H     2.72959341 +1  155.8073592 +1 -124.1242607 +1     1     2     5
  H     1.76763411 +1   72.7398221 +1  147.2314689 +1     9     1     2
  H     2.54987375 +1   88.6725786 +1   65.9542248 +1    10     9     1
  H     2.22016384 +1   86.1858670 +1  -92.6716765 +1     4     1     2
  H     1.08803367 +1  114.8372105 +1 -136.1338315 +1     4     1    12
  H     1.08653709 +1  118.3591635 +1 -130.6887261 +1     4     1    13
  H     1.08636217 +1  118.3176764 +1  113.2602441 +1     5     1     6
  H     1.08797262 +1  115.0871783 +1  130.8547880 +1     5     1    15
  H     1.08430618 +1  122.0686087 +1  123.9965940 +1     6     5     1
  H     1.08558351 +1  121.9692022 +1 -123.7964681 +1     7     2     1
  H     1.08551475 +1  118.1652628 +1 -113.4082768 +1     2     1     7
  H     1.08682073 +1  113.8377630 +1 -130.1187198 +1     2     1    19
  C     1.08798443 +1   44.2006276 +1   25.6046569 +1     9     1    10
  C     1.08548711 +1   58.3896725 +1  -28.7686592 +1    11    10     9
  C     1.08484236 +1   33.5430311 +1  -52.0110642 +1    12     4     1