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. 2007 Dec 12;104(51):20183–20188. doi: 10.1073/pnas.0705676104

Fig. 3.

Fig. 3.

Interconversion barrier between conformers IbIIIβb calculated at the MP2/6–311++G(d,p) level of theory. This interconversion path also shows that another high-energy conformer (IIIαb, lying at 1,061 cm−1 above the global minimum) can interconvert to Ib or IIIβb.