Accuracy

Iron, 3f(g) 3d(7)4s(1)   3313 Iron, 3F(g) 3d(7)4s(1)

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    #  Species Formula
  3303 Mn2(Ac)4C8H12O8Mn2
  3304 Mn2(Ac)4 (Geo)C8H12O8Mn2
  3305 Mn2(CO)9C9O9Mn2
  3306 Mn2(CO)10C10O10Mn2
  3307 Mn2(CO)10 (Geo)C10O10Mn2
  3308 Mn2(CO)10C2 (JIPVOT) (Geo)C12O10Mn2
  3309 Mn2(CO)8(CF2)2 (DOFPET) (Geo)C10O8F4Mn2
  3310 Mn(II)2Cl6O4(=) (IPRAMN01) (Geo)H8O4Cl6Mn2
  3311 Iron(+) 6D(g) 4s(1)3d(6)Fe
  3312 Iron, cationFe
  3313 Iron, 3F(g) 3d(7)4s(1) Fe
  3314 Iron, atomFe
  3315 FeH(+) (Geo)HFe
  3316 FeH (Geo)HFe
  3317 Fe-CH3CH3Fe
  3318 Fe(III)Cp2(+) (FERRIC) (Geo)C10H10Fe
  3319 Fe(III)Cp2(+) (FERRIC)C10H10Fe
  3320 Fe(C5H5)2 D5dC10H10Fe
  3321 Fe(C5H5)2 D5d (Geo)C10H10Fe
  3322 Toluene-(2,2'-bipyridine)-iron(0) (Geo)C17H16N2Fe
  3323 Fe(II)(NH3)6H18N6Fe


For electronic state 1,3,F(G)
ΔHf: 34.3 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 OPEN(8,6) TRIPLET MECI ALLVEC PM7
Iron, 3F(g) 3d(7)4s(1)
 HR=NIST H=34.32 ROOT=1,3,F(G) HWT=1
 Fe     0.00000000 +0   0.00000000 +0   0.00000000 +0