Accuracy

Fe(CO)3C2 (FCPENO)   3377 Fe(CO)3C2 (FCPENO)

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    #  Species Formula
  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
  3374 Fe(III)(Water)6 2TgH12O6Fe
  3375 Fe(II)(H2O)6, 2+ion (Geo)H12O6Fe
  3376 Fe(CO)3C2 (FCPENO) (Geo)C8H2O6Fe
  3377 Fe(CO)3C2 (FCPENO) C8H2O6Fe
  3378 Bis(acetylacetonateo) diaqua iron(III) (Geo)C10H18O6Fe
  3379 Fe(II)(Acac)3 anionC15H21O6Fe
  3380 Diaqua-bis(a-pyridinecarboxylato)-iron(ii) (TUBWES) (Geo)C12H12N2O6Fe
  3381 Diaqua-bis(pyrazine-carboxylato)-iron(II) (Geo)C10H10N4O6Fe
  3382 Iron(III) EDTA (Geo)C10H12N2O8Fe
  3383 Iron(III) EDTAC10H12N2O8Fe
  3384 Aqua-(ethylenediaminetriacetatoacetic_acid-N,N',O,O',O'')-iron(iii) (EDTAFE10) (Geo)C10H15N2O9Fe
  3385 Fe(III)(Ox)3C6O12Fe
  3386 Fe(III)(Ox)3 (Geo)C6O12Fe
  3387 H3Fe(III)(Ox)3C6H3O12Fe


ΔHf: -173.8 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.
  
 RELSCF=100 TRIPLET UHF PM7
Fe(CO)3C2 (FCPENO)
 H=-173.8 HR=PW91D
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.83474459 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.14205467 +1  179.8585321 +1  180.0000000 +0     2     1     0
  C     1.83474474 +1  172.0047595 +1   -9.2703721 +1     1     2     3
  O     1.14197390 +1  175.7959349 +1   -5.3306018 +1     4     2     3
  C     1.81137628 +1   92.3892935 +1  127.0338967 +1     1     2     5
  O     1.14584003 +1  135.9787042 +1 -177.8671697 +1     6     2     1
  C     2.05487455 +1   87.0211057 +1 -169.4987906 +1     1     2     6
  O     1.22864336 +1  100.1803840 +1  -93.0367508 +1     8     1     2
  C     1.38542748 +1  115.1763667 +1 -179.9800530 +1     8     1     9
  H     1.08427469 +1  120.8457300 +1 -179.8363695 +1    10     8     1
  C     1.80071264 +1   93.0868190 +1  -96.2844399 +1     1     2     8
  C     1.98000944 +1   86.7565374 +1  176.1295530 +1     1     2    12
  C     1.38287121 +1  115.4732557 +1  179.9970732 +1    10     8    11
  O     1.14788197 +1  136.1532954 +1  177.4378472 +1    12     2     1
  O     1.21467196 +1  120.0920479 +1   92.8381124 +1    13     1     2
  H     1.07514415 +1  124.7604088 +1 -179.9984083 +1    14    10     8