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33646497352
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While it is certainly true that substitution will affect the strength of the π-π interaction between the phenyl groups in their minimum energy conformation, the substituents may also affect the energy of the rotation barrier, leading to the possibility of a nontrivial relationship between the strength of the π-π interaction and the rotational barrier height.
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33646505435
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note
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For substituted monomers, the ring is slightly deformed from hexagonal. The geometric center may be obtained by computing the center of mass of a ring with the same geometry, but with equal masses for each atom.
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more..
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40
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33646507571
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note
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MOLPRO, a package of ab initio programs designed by H.-J.Werner and P. J. Knowles, version 2002.1, R. D. Amos, A. Bernhardsson, A. Berning, P. Celani, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, P. J. Knowles, T. Korona, R. Lindh, A. W. Lloyd, S. J. McNicholas, F. R. Manby, W. Meyer, M. E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, G. Rauhut, M. Schtz, U. Schumann, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson, H.-J. Werner.
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41
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0003808283
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SAPT2002: An Ab Initio Program for Many-Body Symmetry-Adapted Perturbation Theory Calculations of Intermolecular Interaction Energies, R. Bukowski, W. Cencek, P. Jankowski, B. Jeziorski, M. Jeziorska, S. A. Kucharski, A. J. Misquitta, R. Moszynski, K. Patkowski, S. Rybak, K. Szalewicz, H. L. Williams, P. E. S. Wormer. For sequential and parallel versions see: http://www.physics.udel.edu/~szalewic/SAPT/SAPT.html.
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SAPT2002: An Ab Initio Program for Many-body Symmetry-adapted Perturbation Theory Calculations of Intermolecular Interaction Energies
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Bukowski, R.1
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43
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33646516110
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note
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3 (aniline).
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