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PULAY PM7 Zirconium(IV) oxide diiodide <Zr-I> <><> <Zr=O> GR=PW91D Zr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 I 2.75771400 +1 0.0000000 +0 0.0000000 +0 1 0 0 I 2.98663089 +1 133.3172609 +1 0.0000000 +0 1 2 0 O 1.77507000 +1 109.7421168 +1 -179.9021479 +1 1 2 3