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DHf: 25.0 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).
1,4-Cyclohexadiene H=25.0 HR=G3-99 C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 C 1.50228761 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 C 1.33700766 +1 123.1531750 +1 0.0000000 +0 2 1 0 0.0000 C 1.50214648 +1 123.2259708 +1 0.0040942 +1 3 2 1 0.0000 C 1.50236983 +1 113.6023324 +1 -0.0072951 +1 4 3 2 0.0000 C 1.33689459 +1 123.2005643 +1 0.0306897 +1 5 4 3 0.0000 H 1.11190245 +1 109.2765030 +1 -122.2772746 +1 1 2 3 0.0000 H 1.11191423 +1 109.2733359 +1 -115.3452519 +1 1 2 7 0.0000 H 1.08745190 +1 114.8736922 +1 -179.9985019 +1 2 1 3 0.0000 H 1.08767832 +1 121.9025098 +1 179.9977910 +1 3 2 4 0.0000 H 1.11191036 +1 109.2859210 +1 -122.2804032 +1 4 3 5 0.0000 H 1.11188069 +1 109.3080260 +1 -115.3871490 +1 4 3 11 0.0000 H 1.08750870 +1 114.8585111 +1 -179.9972510 +1 5 4 6 0.0000 H 1.08763504 +1 121.9186691 +1 -179.9941173 +1 6 5 4 0.0000