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PM7 Niobium(III) triiodide I=4.724 IR=PW91D H=27.4 HR=PW91D I 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 Nb 2.63355892 +1 0.0000000 +0 0.0000000 +0 1 0 0 I 2.63370232 +1 119.9975172 +1 0.0000000 +0 2 1 0 I 2.63364715 +1 119.9812812 +1 179.8241637 +1 2 1 3