Accuracy

FeCp(CO)2(MECN)(plus) (CPACFE)   3352 FeCp(CO)2(MECN)(+) (CPACFE)

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    #  Species Formula
  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
  3361 Fe(CO)4(Acetonitrile)C6H3NO4Fe
  3362 Fe(CO)2(NO)2C2N2O4Fe


ΔHf: 113.2 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.
  
 CHARGE=1 PM7
FeCp(CO)2(MECN)(+) (CPACFE)
 H=113.2 HR=PW91D
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     1.91774277 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.16183693 +1  176.6906140 +1    0.0000000 +0     2     1     0
  C     1.42376999 +1  179.8163429 +1 -179.4879620 +1     3     2     1
  C     1.81564718 +1   87.2145314 +1  144.5589640 +1     1     2     3
  C     1.81615577 +1   87.5826001 +1   89.1871280 +1     1     2     5
  O     1.14413938 +1  132.4204272 +1  179.3050566 +1     5     2     1
  O     1.14421002 +1  132.6670145 +1 -179.4613582 +1     6     2     1
  C     2.17528275 +1  150.8462482 +1   97.4862859 +1     1     2     6
  C     1.46803107 +1   70.5856100 +1   98.9095028 +1     9     1     6
  C     1.42599037 +1  107.7748081 +1   65.4681364 +1    10     9     1
  C     1.43628374 +1  108.3717168 +1   -7.2150239 +1    11    10     9
  C     1.42347468 +1   71.3488374 +1  117.4205997 +1     9     1    10
  H     1.11609357 +1  112.7704283 +1 -107.8780578 +1     4     3     7
  H     1.11614310 +1  112.7681068 +1  119.9747308 +1     4     3    14
  H     1.11576451 +1  112.7743556 +1  119.9932134 +1     4     3    15
  H     1.08258208 +1  131.0857595 +1  123.0767500 +1     9     1    13
  H     1.08007972 +1  124.5229997 +1  167.2686343 +1    10     9    11
  H     1.08300822 +1  126.0211387 +1 -179.5844900 +1    11    10    12
  H     1.07935044 +1  125.8823972 +1  173.5241425 +1    12    11    10
  H     1.08342764 +1  126.8598166 +1  126.7955020 +1    13     9     1