view article
Figure 5
Difference electron density maps for (a) the XCW fitted wavefunction (λ = 3.0) minus the non-fitted wavefunction (λ = 0.0) at the level of theory HF/6-311G(d,p) and with the geometry from the HAR-ELMO treatment, and (b) the XCW fitted wavefunction (λ = 2.8) minus the non-fitted wavefunction (λ = 0.0) at the level of theory HF/def2-TZVP and with the geometry from the Gaussian-HAR treatment in glycyl-L-threonine dihydrate. Positive is blue, negative is red. The isovalue of the solid inner surface is 0.10 e Å[{}^{-3}] and that of the wireframe outer surface is 0.05 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
Follow J. Appl. Cryst.
Sign up for e-alerts
E-alerts
Follow J. Appl. Cryst. on Twitter
Twitter
Follow us on facebook
Facebook
Sign up for RSS feeds
RSS