Accuracy
Fe(II)(H2O)4(OH)2r
3371 Fe(II)(H2O)4(OH)2 (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.
SHIFT=80 UHF PULAY PM7
Fe(II)(H2O)4(OH)2
<Fe-O(H)> <Fe-O(H2)> GR=PW91D
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.02195300 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.08083900 +1 73.5114280 +1 0.0000000 +0 1 2 0
O 3.29736581 +1 54.1764462 +1 102.7872072 +1 1 2 3
O 3.08849810 +1 117.4778240 +1 70.9221707 +1 1 2 4
O 3.47303801 +1 133.3707269 +1 96.7017207 +1 1 2 5
O 1.73448198 +1 48.6726972 +1 174.0366785 +1 1 6 2
H 0.87693061 +1 176.0315530 +1 -50.9374477 +1 2 1 3
H 0.90636843 +1 172.0655569 +1 99.3766074 +1 7 1 4
H 0.95045482 +1 179.9942182 +1 -43.9480945 +1 4 1 2
H 0.95639387 +1 73.2923503 +1 -131.9492758 +1 4 1 10
H 0.95465662 +1 179.8072552 +1 -131.2008694 +1 6 1 2
H 0.95476248 +1 74.1404107 +1 125.4576178 +1 6 1 12
H 0.98026291 +1 148.8814279 +1 -114.7032922 +1 3 1 2
H 1.03917454 +1 71.7381629 +1 -60.3623019 +1 3 1 14
H 0.94959143 +1 175.5223378 +1 -94.8914279 +1 5 1 2
H 0.95602108 +1 70.6938092 +1 79.0829984 +1 5 1 16