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PULAY PM7 Zirconium(IV) oxide diiodide I=6.64 IR=PW91D D=3.78 DR=PW91D Zr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 I 2.96493767 +1 0.0000000 +0 0.0000000 +0 1 0 0 I 2.96199148 +1 135.3247651 +1 0.0000000 +0 1 2 0 O 1.73494760 +1 112.7296704 +1 179.9331946 +1 1 2 3