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Figure 3
Illustration of R1(F) from SHELXL refinements with IAM (light green) and BODD aspherical scattering factors (light blue dots). A penalty ΔR1(F) from enforcing tight structure-specific restraints (s.u. = 0.0005 Å for bonds, s.u. = 0.002 Å for angles) from GFN2-xTB MIC optimization without (blue bars) and with (orange bars) ALPB solvent embedding is seen. The ALPB solvent model leads to better agreement for most zwitterions except L-histidine; codeine, morphine hydrate, strychnine and thymidine do not agree well at this level of theory.

IUCrJ
Volume 12| Part 4| July 2025| Pages 472-487
ISSN: 2052-2525
https://doi.org/10.1107/S2052252525004543