Best practices in `0 K' DFT energy calculations on mol­ecular crystal structures

Streek, J. van de; Johnson, E.R.

doi:10.1107/S2053229626006169

Figure 1
Overlay of the experimental crystal structure of Form XLI of axitinib at room temperature (red) and the same structure after energy minimization with PBE+D (blue). The FHI-aims result with PBE+MBD-nl/lightdense is shown, yielding an RMSCD = 0.059 Å.

STRUCTURAL
CHEMISTRY

ISSN: 2053-2296

Volume 82| Part 8| August 2026| Pages 383-400

https://doi.org/10.1107/S2053229626006169

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