Accuracy
fe(ii)(h2o)6_r
3375 Fe(II)(H2O)6, 2+ion (Geo)
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REF: http://www.oldenbourg.de/verlag/zkristallogr/mn-ncsfi2000.htm.
ALLVECS CHARGE=2 UHF QUINTET SYM PM7
Fe(II)(H2O)6, 2+ion
<Fe-O> <Fe-O> <Fe-O> GR=NIK2000
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.07400000 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.15500000 +1 90.0000000 +0 0.0000000 +0 1 2 0
O 2.15900000 +1 90.0000000 +0 90.0000000 +0 1 2 3
O 2.15500000 +0 90.0000000 +0 180.0000000 +0 1 2 3
O 2.15900000 +0 90.0000000 +0 -90.0000000 +0 1 2 3
O 2.07400000 +0 180.0000000 +0 0.0000000 +0 1 2 3
H 0.98857578 +1 127.0791774 +1 0.0126816 +1 2 1 3
H 0.98855064 +1 127.0122826 +1 -179.9987631 +1 2 1 3
H 0.98855816 +1 127.0770483 +1 -0.0098226 +1 7 1 3
H 0.98852530 +1 127.0262311 +1 179.9963635 +1 7 1 3
H 0.97321429 +1 126.2449898 +1 89.9964415 +1 4 1 3
H 0.97317880 +1 126.1819539 +1 -89.9911253 +1 4 1 3
H 0.97320644 +1 126.1747251 +1 89.9916447 +1 6 1 3
H 0.97322729 +1 126.2413843 +1 -90.0029122 +1 6 1 3
H 0.97492863 +1 126.5524668 +1 89.9812089 +1 3 1 2
H 0.97495850 +1 126.6115087 +1 -90.0134166 +1 3 1 2
H 0.97493832 +1 126.6146695 +1 90.0107642 +1 5 1 2
H 0.97490899 +1 126.5601319 +1 -89.9809201 +1 5 1 2
2 1 7
3 1 5
4 1 6