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

methyl iron(iii) dihydroxider   3349 Methyl iron(III) dihydroxide (Geo)

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    #  Species Formula
  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
  3356 Fe(CO)4(2-) (FUZHUD) (Geo)C4O4Fe
  3357 Fe(CO)4(2-)C4O4Fe
  3358 Fe(CO)4H2C4H2O4Fe
  3359 Fe(CO)4H2 (Geo)C4H2O4Fe


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.
  
 SHIFT=80 PULAY PM7
Methyl iron(III) dihydroxide
 <Fe-O> <><> <Fe-C> GR=PW91D
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.74653200 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.86930425 +1   83.1599585 +1    0.0000000 +0     1     2     0
  C     1.93225600 +1  151.1885520 +1 -176.7249787 +1     1     2     3
  H     0.97589482 +1  123.1105826 +1   12.7178527 +1     2     1     3
  H     0.94953576 +1  117.3989825 +1  103.1505526 +1     3     1     2
  H     1.09212212 +1  113.3245844 +1  123.8066753 +1     4     1     2
  H     1.09679155 +1  109.4753856 +1  120.3794504 +1     4     1     7
  H     1.09842023 +1  108.9946955 +1  119.2260208 +1     4     1     8