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Figure 4
Difference electron density maps for (a) the transferred-ELMO wavefunction [6-311G(d,p) basis set] minus the HF/6-311G(d,p) wavefunction, and for (b) the B3PW91/def2-TZVP wavefunction surrounded by a cluster of point charges minus the HF/def2-TZVP wavefunction without a simulated crystal environment in glycyl-L-threonine dihydrate. Positive is blue, negative is red. The isovalue of the solid inner surface is 0.15 e Å[{}^{-3}] and that of the wireframe outer surface is 0.10 e Å[{}^{-3}]. The images were generated with the software VMD (Humphrey et al., 1996BB38).

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 54| Part 3| June 2021| Pages 987-995
https://doi.org/10.1107/S1600576721002545
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