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These SCRF PCM PBE1PBE/6-311++G(d,p) calculations often proved problematical: in some cases the calculations failed unless the additional spheres added to smooth the surface representing the solvent-solute boundary were removed; in other cases, the calculations converged to structures that were transition states with low imaginary frequencies (∼10 cm-1) and repeated attempts to locate the corresponding local minima were unsuccessful. Typically, conformers with one or two B:N dative bonds, e.g, 5a, 5b, 6, and 9a, were stable at this level, whereas conformers with one or two O-H⋯O hydrogen bonds but no B:N dative bond, e.g, 1, 3, and 7, were transition states; the doubly oxygen-bridged conformers 2 and 8 were also transition states
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