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2: r(Sr) = 2.143, r(Be) = 0.926, r(N) = 0.941, r(E) = 1.046.
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The geometry of [1A.1]-, [2.1.1]-, [2.2.1]-, and [2.2.2]propellanes was optimized in internal coordinates (z-matrix) with the 6-311 G basis set at the HF level (program GAUSSIAN98)?[24a] The ELF was calculated from the resulting electron density with the program dgrid.[24b] The η value, at which the small basin becomes visible, depends on the size of the rings. As soon as the bridgehead carbon atoms have reached tetrahedral geometry (as in [3.3.3]propellane), the ELF shows four localization domains around C. a) Gaussian 98 (Revision A.7), M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. G. Johnson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle, J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1998.
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Head-Gordon, M.55
Replogle, E.S.56
Pople, J.A.57
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