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2v geometries were employed for all metallolylidenes (C to Pb). For earlier computations on cyclopentadi-enylidene see: (a) Collins, C. L.; Davy, R. D.; Schaefer, H. F., III. Chem. Phys. Lett. 1990, 171, 259. (b) Bofill, J. M.; Bru, N.; Farràs, J.; Olivella, S.; Sole, A.; Vilarrasa, J. J. Am. Chem. Soc. 1988, 110, 3740.
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Interactions between lithiums and methyl groups in 33 and 34 can result in more stable minimum structures with planar tetracoordinate E environments. For consistency, all 33 and 34 geometries were computed with tetrahedrally coordinated E's.
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The different NICS positions in planar and nonplanar molecules give rise to NICS values, which are not comparable directly.
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