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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 Fe(II)(H2O)4(OH)2 <Fe-O(H)> <Fe-O(H2)> GR=PW91D Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 O 2.02195300 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 O 2.08083900 +1 64.0176412 +1 0.0000000 +0 1 2 0 0.0000 O 3.35842789 +1 52.1196336 +1 99.4257049 +1 1 2 3 0.0000 O 3.06215213 +1 126.0680466 +1 71.3825526 +1 1 2 4 0.0000 O 3.41054263 +1 136.1445097 +1 94.2260882 +1 1 2 5 0.0000 O 1.65567736 +1 39.3199529 +1 167.4177203 +1 1 6 2 0.0000 H 0.91948135 +1 175.3040594 +1 -52.7447427 +1 2 1 3 0.0000 H 0.95159614 +1 175.6095264 +1 99.5691348 +1 7 1 4 0.0000 H 0.94989306 +1 179.4784326 +1 135.8080293 +1 4 1 2 0.0000 H 0.95011931 +1 73.2627086 +1 -164.4490163 +1 4 1 7 0.0000 H 0.94610645 +1 179.9888702 +1 -128.9478637 +1 6 1 2 0.0000 H 0.95940140 +1 71.3833392 +1 -75.7895549 +1 6 1 3 0.0000 H 0.93855463 +1 148.7216018 +1 -115.4958031 +1 3 1 2 0.0000 H 1.03927873 +1 49.1628074 +1 -53.5913044 +1 3 1 14 0.0000 H 0.93854896 +1 176.3000738 +1 -93.5908555 +1 5 1 2 0.0000 H 0.96671994 +1 68.2257275 +1 175.1722795 +1 5 1 7 0.0000