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DHf: 18.0 kcal/mol, REF: Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
Isoprene H=18 HR=G3-99 C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 C 1.33851282 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 C 1.47662836 +1 123.7603309 +1 0.0000000 +0 2 1 0 0.0000 C 1.33451286 +1 124.8901948 +1 0.1395334 +1 3 2 1 0.0000 C 1.50081163 +1 121.4897353 +1 -179.9915655 +1 2 1 3 0.0000 H 1.07877924 +1 123.6197434 +1 -0.0027965 +1 1 2 3 0.0000 H 1.07812894 +1 123.5274240 +1 -179.9988129 +1 1 2 6 0.0000 H 1.09415363 +1 114.8681286 +1 179.9988571 +1 3 2 4 0.0000 H 1.08121457 +1 123.8974573 +1 0.0038705 +1 4 3 2 0.0000 H 1.08056137 +1 122.9918335 +1 179.9971895 +1 4 3 9 0.0000 H 1.09842472 +1 111.2060660 +1 120.0775419 +1 5 2 1 0.0000 H 1.09839813 +1 111.2301473 +1 119.8583221 +1 5 2 11 0.0000 H 1.09747055 +1 112.4880435 +1 120.0837356 +1 5 2 12 0.0000