Figure 4
R factor for free isotropic and anisotropic refinements compared to HF/6-31G(d,p):UFF, B3LYP/6-31G(d,p):UFF QM/MM as well as B3LYP/6-31G(d,p):B3LYP/3-21G and HF/6-31G(d,p):HF/3-21G MO/MO predictions of thermal motion for all three amino acids studied.  [article HTML]

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