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UHF SHIFT=80 PULAY PM7 Dimethyl rhenium iodide <Re-C> <><> <Re-I> <C-Re-I> GR=PW91D Re 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 C 2.05273900 +1 0.0000000 +0 0.0000000 +0 1 0 0 C 2.06728980 +1 120.9167331 +1 0.0000000 +0 1 2 0 I 2.61982500 +1 131.1494210 +1 163.1701105 +1 1 2 3 H 1.09054012 +1 111.5876023 +1 141.9047103 +1 2 1 3 H 1.09153300 +1 111.4775926 +1 121.5692400 +1 2 1 5 H 1.09350521 +1 105.3523715 +1 118.9363106 +1 2 1 6 H 1.09221279 +1 108.1983814 +1 -139.7356127 +1 3 1 2 H 1.08979436 +1 109.3420320 +1 119.7642830 +1 3 1 8 H 1.09120357 +1 110.2752612 +1 120.6445803 +1 3 1 9