Accuracy

feo2 3b1   3345 FeO2 3B1

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    #  Species Formula
  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 3B1 O2Fe
  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


Dipole: 2.0 Debye,     REF: G. L. Gutsev, S. N. Khanna, B. K. Rao, and P. Jena, J. Phys. Chem. A, 103, 5812 (1999).
  
 TRIPLET C.I.=(5,4) MECI PM7
FeO2 3B1
 DR=GKRJ99 D=2.0
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.57901409 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.57858057 +1  179.9636901 +1    0.0000000 +0     1     2     0