On QM/MM and MO/MO cluster calculations of all-atom anisotropic displacement parameters for molecules in crystal structures

Dittrich, B.; Pfitzenreuter, S.; Hübschle, C.B.

doi:10.1107/S0108767311037974

Figure 1
R factor plotted versus increasing number of molecules in chosen clusters for L-alanine, L-cysteine and L-threonine with the method/basis-set combinations HF/3-21G:UFF and B3LYP/6-31G(d,p):UFF.