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CHARGE=-1 PULAY PM7 Niobium(V) hexaiodide I=2.56 IR=PW91D H=-111.9 HR=PW91D Nb 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 I 2.76113465 +1 0.0000000 +0 0.0000000 +0 1 0 0 I 2.76112562 +1 89.9988066 +1 0.0000000 +0 1 2 0 I 2.76120690 +1 90.0040552 +1 179.8095674 +1 1 2 3 I 2.76113009 +1 90.0069804 +1 -179.9674397 +1 1 4 2 I 2.76147271 +1 90.0162243 +1 -89.8694763 +1 1 2 4 I 2.76087645 +1 89.9804272 +1 179.9232885 +1 1 2 6