Towards expansion of the MATTS data bank with heavier elements: the influence of the wavefunction basis set on the multipole model derived from the wavefunction

Ignat'ev, V.; Dominiak, P.M.

doi:10.1107/S1600576724009841

Journal of Applied Crystallography Journal of Applied
Crystallography

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Figure 5
R factors of MMs refined against the structure factors based on wavefunctions in different basis sets (molecules containing iodine do not have data related to the 6-31G** basis set due to limitations of the basis set, see Table 1).

JOURNAL OF
APPLIED
CRYSTALLOGRAPHY

ISSN: 1600-5767

Volume 57| Part 6| December 2024| Pages 1884-1895

https://doi.org/10.1107/S1600576724009841

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