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Figure 3
Differences of the theoretical deformation densities underlying Mg HMal refinements at different levels of theory (blue = positive, red = negative; isosurfaces, wireframe at 0.025 e Å−3 and solid at 0.05 e Å−3). (a) B3LYP/def2-TZVP minus HF/def2-TZVP, depicting the effect of electron correlation; (b) B3PW91/def2-TZVP minus B3LYP/def2-TZVP, depicting the effect of different hybrid DFT functionals; (c) B3PW91/6-311++G(d,p) minus B3PW91/def2-TZVP, depicting the basis-set dependency; (d) B3PW91/6-311++G(d,p) minus HF/def2-TZVP, depicting the superposition of all effects. The grid files containing the individual deformation density distributions are based on the final geometries after refinement and thus they slightly deviate from each other. Therefore, the difference deformation densities shown here are not exactly identical to the corresponding difference electron densities, but they are qualitatively very similar. The molecular structures shown are always those of the first method mentioned in the differences. Graphics were produced with the program VMD (Humphrey et al., 1996BB32).

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 54| Part 3| June 2021| Pages 718-729
https://doi.org/10.1107/S1600576721001126
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