Accuracy

FeCp(CO)2(CN) (ACODUR)   3350 FeCp(CO)2(CN) (ACODUR)

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    #  Species Formula
  3340 FeOH (Geo)HOFe
  3341 FeC9 (BUDFEC01) (Geo)C9H12OFe
  3342 FeC9 (BUDFEC01)C9H12OFe
  3343 FeCO(1,3-C4H6)2C9H12OFe
  3344 FeCO(1,3-C4H6)2 (Geo)C9H12OFe
  3345 FeO2 3B1O2Fe
  3346 FeO2 5B2O2Fe
  3347 Fe(OH)2H2O2Fe
  3348 Methyl iron(III) dihydroxide (Geo)CH5O2Fe
  3349 FeCp(CO)2(CN) (ACODUR) (Geo)C8H5NO2Fe
  3350 FeCp(CO)2(CN) (ACODUR) C8H5NO2Fe
  3351 FeCp(CO)2(MECN)(+) (CPACFE) (Geo)C9H8NO2Fe
  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


ΔHf: -12.1 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.
  
 PM7
FeCp(CO)2(CN) (ACODUR)
 H=-12.1 HR=PW91D
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.91461359 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.78230293 +1   85.3847696 +1    0.0000000 +0     1     2     0
  N     1.15824538 +1  136.1808918 +1  177.8998128 +1     2     3     1
  O     1.15085476 +1  131.0768254 +1  179.7979476 +1     3     2     1
  C     2.20562281 +1  147.3419962 +1  171.5516072 +1     1     2     3
  H     1.07659607 +1  129.6766325 +1  115.9641399 +1     6     1     2
  C     2.25728996 +1   90.9746019 +1  -35.9179796 +1     1     2     6
  H     1.08195077 +1  128.0064226 +1    0.3346491 +1     8     1     2
  C     1.43094955 +1   68.4097163 +1  119.4792895 +1     8     1     9
  H     1.07579148 +1  126.0076255 +1 -128.0203133 +1    10     8     1
  C     1.43196160 +1   68.3318507 +1  121.1232216 +1     8     1    10
  H     1.07570326 +1  126.0015667 +1  128.1189734 +1    12     8     1
  C     1.41913434 +1   71.2571644 +1  122.8503635 +1     6     1     7
  H     1.07667511 +1  126.9390259 +1 -125.9671028 +1    14     6     1
  O     2.93322151 +1   85.7961240 +1  135.2268352 +1     1     2     8
  C     1.15087557 +1   33.9136725 +1    0.1784115 +1    16     2     1