Accuracy
Fe(III)Cp2(plus) (FERRIC) r
3318 Fe(III)Cp2(+) (FERRIC) (Geo)
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REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
CHARGE=1 UHF PM7
Fe(III)Cp2(+) (FERRIC)
<Fe-C> GR=CCDC
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.06202600 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.44823832 +1 75.0817451 +1 0.0000000 +0 2 1 0
C 1.43641216 +1 106.6791577 +1 -59.9555923 +1 3 2 1
C 1.44538152 +1 109.2692230 +1 -6.3344455 +1 4 3 2
C 1.46589955 +1 73.3936627 +1 -114.5357705 +1 2 1 3
C 2.17356389 +1 119.6573485 +1 -115.5041691 +1 1 2 3
C 1.43019406 +1 72.7775194 +1 113.6860327 +1 7 1 2
C 1.44749872 +1 107.3179754 +1 58.8489059 +1 8 7 1
C 1.44196202 +1 108.9944754 +1 5.0246929 +1 9 8 7
C 1.46103424 +1 69.8954239 +1 117.2358907 +1 7 1 8
H 1.09026917 +1 131.1177891 +1 -121.9297405 +1 2 1 6
H 1.08648634 +1 126.1145331 +1 -175.0152288 +1 3 2 4
H 1.08843319 +1 125.3328469 +1 -171.1711014 +1 4 3 5
H 1.08776511 +1 125.6350600 +1 -171.4070890 +1 5 4 3
H 1.08756151 +1 125.3750020 +1 -124.2002311 +1 6 2 1
H 1.08814813 +1 130.5755211 +1 119.6364422 +1 7 1 11
H 1.08708547 +1 126.4402085 +1 174.2997137 +1 8 7 9
H 1.08821102 +1 124.9199369 +1 169.1143885 +1 9 8 10
H 1.08680478 +1 126.2584434 +1 169.5285063 +1 10 9 8
H 1.08844313 +1 125.0366311 +1 126.2007124 +1 11 7 1