Accuracy

fe(co)2(no)2   3362 Fe(CO)2(NO)2

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    #  Species Formula
  3352 FeCp(CO)2(MECN)(+) (CPACFE)C9H8NO2Fe
  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)2 C2N2O4Fe
  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


ΔHf: -75.0 kcal/mol,     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
 H=-75.0 HR=PW91D
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Fe     1.79814435 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.79823901 +1   89.3672726 +1    0.0000000 +0     2     1     0
  N     1.65021232 +1  131.6522081 +1  -88.7043092 +1     2     1     3
  N     1.65004876 +1   89.5412754 +1 -139.2513171 +1     2     1     4
  O     1.14845855 +1  133.3327418 +1  178.0945147 +1     3     1     2
  O     1.14849386 +1  133.3161005 +1  178.2627137 +1     1     3     2
  O     1.18605702 +1  128.3695426 +1 -179.8181372 +1     5     1     2
  O     1.18627112 +1  153.8632870 +1 -170.9835208 +1     4     1     2