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PULAY PM7 Manganese(IV) oxide diiodide I=6.139 IR=PW91D D=0.94 DR=PW91D H=-7.0 HR=PW91D Mn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 O 1.61636182 +1 0.0000000 +0 0.0000000 +0 1 0 0 I 2.25879987 +1 110.1805494 +1 0.0000000 +0 1 2 0 I 2.25889663 +1 110.1467168 +1 -179.9913290 +1 1 2 3