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

cyclobutadiene iron tricarbonyl r   3354 Cyclobutadiene iron tricarbonyl (Geo)

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    #  Species Formula
  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
  3360 Fe(CO)4(C2H4)C6H4O4Fe
  3361 Fe(CO)4(C2H4) (Geo)C6H4O4Fe
  3362 Fe(CO)4(Acetonitrile)C6H3NO4Fe
  3363 Fe(CO)2(NO)2C2N2O4Fe
  3364 Fe(CO)2(NO)2 (Geo)C2N2O4Fe


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.
  
 PULAY SHIFT=80 PM7
Cyclobutadiene iron tricarbonyl
 <Fe-C(C=O)> <><C-Fe-C> <Fe-C(C4H4)> GR=PW91D
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.78555000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.74934880 +1   99.3325600 +1    0.0000000 +0     1     2     0
  C     2.06501400 +1  146.2300012 +1  159.4833681 +1     1     2     3
  C     1.45000154 +1   77.2240181 +1  -92.1500121 +1     4     1     2
  C     1.53221421 +1   64.2241627 +1    3.6079662 +1     4     1     2
  C     1.43301572 +1   93.3780180 +1   60.6343326 +1     5     4     1
  H     1.06590301 +1  132.9729888 +1 -121.1317585 +1     5     4     1
  H     1.05708640 +1  133.4592719 +1  127.6124780 +1     4     1     2
  H     1.05438835 +1  130.6105796 +1  142.6624449 +1     6     4     1
  H     1.05747031 +1  134.7962390 +1  164.4457718 +1     7     5     4
  C     1.77297855 +1   91.8233392 +1  -89.5691062 +1     1     2     3
  O     1.15091144 +1  179.6386002 +1 -113.4852569 +1     2     1     3
  O     1.15657385 +1  179.5461772 +1  138.4527976 +1     3     1     2
  O     1.15243447 +1  178.9790021 +1   31.0232542 +1    12     1     2