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Theoretical study of the conformational energy hypersurface of cyclotrisarcosyl

Alvarez, Maria de Los Angeles; Saavedra, Edgardo J.; Olivella, Mónica Susana; Suvire, Fernando Daniel; Zamora, Miguel Angel; Enriz, Ricardo Daniel (Versita, 2012-02)

The multidimensional Conformational Potential Energy Hypersurface (PEHS) of cyclotrisarcosyl was comprehensively investigated at the DFT (B3LYP/6-31G(d), B3LYP/6-31G(d,p) and B3LYP/6-311++G(d,p)), levels of theory. The ...