Small Alcohols Revisited: CCSD(T) Relative Potential Energies for the Minima, First- and Second-Order Saddle Points, and Torsion-Coupled Surfaces
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DOI: 10.1021/acsomega.7b01367
Abstract: The elucidation of conformations and relative potential energies (rPEs) of small molecules has a long history across a diverse range of fields. Periodically, it is helpful to revisit what conformations have been investigated and to… read more here.
Keywords: order saddle; minima first; saddle points; relative potential ... See more keywords