Accuracy
Fe(III)(H2O)6r
3373 Fe(III)(H2O)6 (Geo)
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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=3 RELSCF=100 SHIFT=20 UHF SEXTET SYMMETRY PM7
Fe(III)(H2O)6
<Fe-O> GR=PW91D
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.06000000 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.06000000 +0 90.0000000 +0 0.0000000 +0 1 2 0
O 2.06000000 +0 90.0000000 +0 90.0000000 +0 1 2 3
O 2.06000000 +0 90.0000000 +0 90.0000000 +0 1 2 4
O 2.06000000 +0 90.0000000 +0 90.0000000 +0 1 2 5
O 2.06000000 +0 90.0000000 +0 -180.0000000 +0 1 6 2
H 1.00992125 +1 128.3267782 +1 0.0000000 +0 2 1 3
H 1.00992125 +0 128.3267782 +0 -180.0000000 +0 2 1 8
H 1.00992125 +0 128.3267782 +0 0.0000000 +0 7 1 3
H 1.00992125 +0 128.3267782 +0 -180.0000000 +0 7 1 10
H 1.00992125 +0 128.3267782 +0 0.0000000 +0 4 1 2
H 1.00992125 +0 128.3267782 +0 -180.0000000 +0 4 1 12
H 1.00992125 +0 128.3267782 +0 -180.0000000 +0 6 1 2
H 1.00992125 +0 128.3267782 +0 -180.0000000 +0 6 1 14
H 1.00992125 +0 128.3267782 +0 90.0000000 +0 3 1 2
H 1.00992125 +0 128.3267782 +0 -180.0000000 +0 3 1 16
H 1.00992125 +0 128.3267782 +0 90.0000000 +0 5 1 2
H 1.00992125 +0 128.3267782 +0 -180.0000000 +0 5 1 18
2 1 3 4 5 6 7
8 1 9 10 11 12 13 14 15 16 17 18
8 1 19
8 2 9 10 11 12 13 14 15 16 17 18
8 2 19