Accuracy

fe(co)2(no)2r   3363 Fe(CO)2(NO)2 (Geo)

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    #  Species Formula
  3353 Cyclobutadiene iron tricarbonyl (Geo)C7H4O3Fe
  3354 Fe(CO)3(C4H6)C7H6O3Fe
  3355 Fe(CO)4(2-) (FUZHUD) (Geo)C4O4Fe
  3356 Fe(CO)4(2-)C4O4Fe
  3357 Fe(CO)4H2C4H2O4Fe
  3358 Fe(CO)4H2 (Geo)C4H2O4Fe
  3359 Fe(CO)4(C2H4)C6H4O4Fe
  3360 Fe(CO)4(C2H4) (Geo)C6H4O4Fe
  3361 Fe(CO)4(Acetonitrile)C6H3NO4Fe
  3362 Fe(CO)2(NO)2C2N2O4Fe
  3363 Fe(CO)2(NO)2 (Geo) C2N2O4Fe
  3364 bis(Pyridine)-tetra-aqua-iron(ii) (NEJBOT01) (Geo)C10H18N2O4Fe
  3365 FeN3O2C16H11N5O4Fe
  3366 FeN3O2 (Geo)C16H11N5O4Fe
  3367 Fe(CO)5 (FOJBOV) (Geo)C5O5Fe
  3368 Fe(CO)5 (FOJBOV)C5O5Fe
  3369 FeCp(CO)2(NO3) (CNOFEA) (Geo)C7H5NO5Fe
  3370 FeCp(CO)2(NO3) (CNOFEA)C7H5NO5Fe
  3371 Fe(II)(H2O)4(OH)2 (Geo)H10O6Fe
  3372 Fe(II)(H2O)5.OH (Geo)H11O6Fe
  3373 Fe(III)(H2O)6 (Geo)H12O6Fe


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 PM7
Fe(CO)2(NO)2
 <Fe-C> <><C-Fe-C> <Fe-N><><> <><N-Fe-N> GR=PW91D
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Fe     1.81889800 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.79567480 +1   98.7244780 +1    0.0000000 +0     2     1     0
  N     1.67610800 +1   93.1760355 +1 -120.6641550 +1     2     1     3
  N     1.63637316 +1  108.9674930 +1 -144.8434801 +1     2     1     4
  O     1.14808066 +1  138.9732503 +1 -179.6121235 +1     3     1     2
  O     1.14574630 +1  140.2626267 +1  175.0444229 +1     1     3     2
  O     1.18975898 +1  133.9273653 +1  171.2428714 +1     5     1     2
  O     1.18735782 +1  128.1198524 +1 -174.4673249 +1     4     1     2