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ESR Characterization of Singly-, Doubly-, and Triply-Reduced C84 Isomers.

โœ Scribed by Boulas, Pierre; Jones, M. Thomas; Kadish, Karl M.; Ruoff, Rodney S.; Lorents, Donald C.; Tse, Doris S.


Book ID
126334220
Publisher
American Chemical Society
Year
1994
Tongue
English
Weight
276 KB
Volume
116
Category
Article
ISSN
0002-7863

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The bond dissociation energies (0,) of C>H>, &Ho, CzHa, Nz, N2H2, and NzH4 are studied at various levels of correlation treatment. The convergence of 0. with respect to the one-particle basis is studied at the single-reference modified coupled-pairfunctional (MCPF) level. At all levels of correlatio