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Calculations performed by using Gaussian 98 (Revision A.9) M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr, 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, A. G. Baboul, 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, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc, Pittsburgh PA, 1998;
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27344448074
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LANL2DZ(d,p) basis set was obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/02/ 06, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P. O. Box 999, Richland, Washington 99352 (USA) and funded by the US Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the US Department of Energy under contract DE-AC06-76RLO 1830. Contact Karen Schuchardt for further information. The LANL2DZ-(d,p) basis set was first described by: P. J. Hay, W. R. Wadt, J. Chem. Phys. 1985, 82, 299-310;
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LANL2DZ(d,p) basis set was obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/02/ 06, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P. O. Box 999, Richland, Washington 99352 (USA) and funded by the US Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the US Department of Energy under contract DE-AC06-76RLO 1830. Contact Karen Schuchardt for further information. The LANL2DZ-(d,p) basis set was first described by: P. J. Hay, W. R. Wadt, J. Chem. Phys. 1985, 82, 299-310;
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diffuse and polarisation functions taken from: C. E. Check, T. O. Faust, J. M. Bailey, B. J. Wright, T. M. Gilbert, L. S. Sunderlin, J. Phys. Chem. A 2001, 105, 8111-8116.
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PCM solvation model used as implemented in Gaussian 98.
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PCM solvation model used as implemented in Gaussian 98.
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