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UHF TRIPLET PM7 Methyl nickel(II) bromide I=5.08 IR=PW91D D=3.24 DR=PW91D H=24.65 H=24.7 HR=PW91D Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 Br 2.22099583 +1 0.0000000 +0 0.0000000 +0 1 0 0 C 1.92610954 +1 179.9641345 +1 0.0000000 +0 1 2 0 H 1.08885180 +1 106.9815749 +1 0.0643189 +1 3 1 2 H 1.08762425 +1 108.3423223 +1 119.6773894 +1 3 1 4 H 1.08740105 +1 108.3743768 +1 120.5265371 +1 3 1 5