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Figure 5
(a) Plot of the numerical values of the Au and C25 ADPs (Å2) within three e.s.d.'s for models at the rks_rel level of theory with disorder, anharmonicity or no disorder and no anharmonicity; (b) effect of REL (rks_anh_rel – rks_anh_nr), ECORR (rks_anh_rel – rhf_anh_rel), ANH (rks_anh_rel – rks_rel) and DIS (rks_anh_rel – rks_anh_rel) in Au and C25 ADPs (Å2). For REL, ECORR and ANH the effect of disorder is also shown.

Volume 9| Part 4| July 2022| Pages 497-507
ISSN: 2052-2525