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PULAY PM7 Niobium(V) oxide triiodide I=7.023 IR=PW91D D=1.355 DR=PW91D H=-87.2 HR=PW91D O 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 Nb 1.74811553 +1 0.0000000 +0 0.0000000 +0 1 0 0 I 2.67509897 +1 99.4534787 +1 0.0000000 +0 2 1 0 I 2.67495880 +1 99.4409754 +1 120.0501540 +1 2 1 3 I 2.67495884 +1 99.4389749 +1 120.0194614 +1 2 1 4