Accuracy

FeC9 (1,3-C4H6) (BUDFEC01)   3342 FeC9 (BUDFEC01)

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    #  Species Formula
  3332 Fe(II)(en)3 (Geo)C6H24N6Fe
  3333 cis-Dicyanotetra(methylisocyanide) iron(ii) (CNMCFE) (Geo)C10H12N6Fe
  3334 Ferrous tris(ortho phenantholine)C36H24N6Fe
  3335 Ferrous tris(ortho phenantholine) (Geo)C36H24N6Fe
  3336 FeO(+)OFe
  3337 FeOOFe
  3338 FeO (Geo)OFe
  3339 FeOHHOFe
  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


ΔHf: 6.9 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
FeC9 (BUDFEC01)
 H=6.9 HR=PW91D
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Fe     1.81715188 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.13374884 +1  123.0306850 +1    0.0000000 +0     2     1     0
  C     1.44384551 +1   68.4732396 +1  -26.4440655 +1     3     2     1
  O     1.14654864 +1  148.4718471 +1  179.7234664 +1     1     3     2
  C     2.08530674 +1   89.0705194 +1  163.6489804 +1     2     1     3
  C     2.08515317 +1   88.9991223 +1   79.8478469 +1     2     1     6
  C     2.09221281 +1   86.3242583 +1 -179.6705606 +1     2     1     7
  C     1.44682942 +1   71.7471759 +1  160.7657135 +1     6     2     1
  C     1.44708577 +1   71.7424659 +1 -160.8528233 +1     7     2     1
  C     1.44399535 +1   71.5419849 +1 -158.0530466 +1     8     2     1
  H     1.08803272 +1  120.7461433 +1  108.1838848 +1     4     3     2
  H     1.08772216 +1  114.9241339 +1 -116.0365511 +1     6     2     9
  H     1.08627555 +1  118.1977770 +1 -113.3229798 +1     7     2    10
  H     1.08659629 +1  118.2811139 +1 -113.2874736 +1     8     2    11
  H     1.08659591 +1  118.7279745 +1  138.9239059 +1     4     3    12
  H     1.08543046 +1  129.2631668 +1 -114.2986170 +1     3     2     4
  H     1.08629727 +1  118.2533351 +1 -130.6014410 +1     6     2    13
  H     1.08777301 +1  114.9813539 +1 -130.6692812 +1     7     2    14
  H     1.08782712 +1  114.6305845 +1 -130.5834793 +1     8     2    15
  H     1.08451315 +1  122.0223898 +1  124.0724197 +1     9     6     2
  H     1.08448710 +1  122.0199212 +1 -124.0757378 +1    10     7     2
  H     1.08539511 +1  121.8537646 +1 -123.8002007 +1    11     8     2