view article

Figure 6
Overlay of the non-H atoms of LIPWEM (Chernyshev, Fitch et al., 1999BB115), experimental structure in red, energy-minimized structure (unit cell free) in blue, H atoms omitted for clarity. Although the protonation state is not correctly reproduced by the DFT-D minimizations, the positions of the non-H atoms are not affected. RMSCD = 0.062 Å.

ISSN: 2052-5206
Follow Acta Cryst. B
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds