Accuracy

Fe(III)Cp2(plus)   3319 Fe(III)Cp2(+) (FERRIC)

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    #  Species Formula
  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
  3324 Fe(II)(NH3)6 (Geo)H18N6Fe
  3325 Fe(III)(CN)6(3-) (JIHPAR) (Geo)C6N6Fe
  3326 Fe(III)(CN)6(3-)C6N6Fe
  3327 [Fe(II)(CN)6](4-) 1T1(g)C6N6Fe
  3328 [Fe(II)(CN)6](4-) 1T2(g)C6N6Fe
  3329 [Fe(II)(CN)6](4-)C6N6Fe


ΔHf: 210.2 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 UHF PM7
Fe(III)Cp2(+) (FERRIC)
 H=210.2 HR=PW91D
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.17294069 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.43863285 +1   71.1192826 +1    0.0000000 +0     2     1     0
  C     1.44781828 +1  107.5150349 +1  -61.1082475 +1     3     2     1
  C     1.43799785 +1  108.8523614 +1   -1.9882026 +1     4     3     2
  C     1.45090104 +1   70.5733255 +1 -117.4568503 +1     2     1     3
  C     2.22329103 +1  115.0417299 +1 -101.2048917 +1     1     2     3
  C     1.43724407 +1   69.0483152 +1  141.4660420 +1     7     1     2
  C     1.45122038 +1  108.6009181 +1   61.6475903 +1     8     7     1
  C     1.43884671 +1  107.7200149 +1   -1.1437918 +1     9     8     7
  C     1.43873203 +1   69.4500157 +1  118.8232488 +1     7     1     8
  H     1.08745585 +1  131.1562423 +1 -121.0120574 +1     2     1     6
  H     1.08749774 +1  125.9366685 +1 -171.6213414 +1     3     2     4
  H     1.08903308 +1  125.1723222 +1 -171.1599166 +1     4     3     5
  H     1.08732655 +1  126.2278688 +1 -171.0666042 +1     5     4     3
  H     1.08873753 +1  125.2344865 +1 -125.9800665 +1     6     2     1
  H     1.08728884 +1  131.6986467 +1  120.7791457 +1     7     1    11
  H     1.08887405 +1  125.4270452 +1  170.8266389 +1     8     7     9
  H     1.08746546 +1  125.7933581 +1  170.8800808 +1     9     8    10
  H     1.08732248 +1  125.9517087 +1  171.1893444 +1    10     9     8
  H     1.08912927 +1  125.3121080 +1  127.0443143 +1    11     7     1