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. Author manuscript; available in PMC: 2014 Nov 21.
Published in final edited form as: J Chem Theory Comput. 2007 Jul 12;3(5):1721–1733. doi: 10.1021/ct700046j

Figure 9.

Figure 9

Rotation around the O–C–O–C angle in axial (A) and equatorial (B) tetrahydro-2-methoxy-2H-pyran determined at the B3LYP/6-31++G(2d,2p) level (black triangles), GLYCAM06 (purple circles), and single point calculations with GLYCAM06-LP (dashed line, blue circles).