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Program WSolids1, K. Eichele and R. E. Wasylishen, Dalhousie Univ., Halifax, Canada; further details are given as ESI†
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Program WSolids1, K. Eichele and R. E. Wasylishen, Dalhousie Univ., Halifax, Canada; further details are given as ESI†.
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Gaussian, Inc., Pittsburgh PA. Details on methods and basis sets are given as ESI†
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All calculations were performed with Gaussian 98 (Rev. 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 and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998. Details on methods and basis sets are given as ESI†.
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Gaussian 98 (Rev. A.7)
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Frisch, M.J.1
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Andres, J.L.54
Head-Gordon, M.55
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Pople, J.A.57
more..
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26
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