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note
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[11] Geometries were optimized without constraints. Figure S1 compares calculated and observed bond lengths (see Supporting Information).
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GAMESS-UK is a package of ab initio programs written by M. F. Guest, J. H. van Lenthe, J. Kendrick, K. Schoffel, and P. Sherwood, with contributions from R. D. Amos, R. J. Buenker, H. J. J. van Dam, M. Dupuis, N. C. Handy, I. H. Hillier, P. J. Knowles, V. Bonacic-Koutecky, W. von Niessen, R. J. Harrison, A. P. Rendell, V. R. Saunders, A. J. Stone, D. J. Tozer, A. H. de Vries. The package is derived from the original GAMESS code attributed to M. Dupuis, D. Spangier, J. Wendoloski, NRCC Software Catalog, Vol. 1, Program No. QG01 (GAMESS), 1980.
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