. 2021 May 26;8(Pt 4):608–620. doi: 10.1107/S2052252521004541

Table 4. The difference between gold ADPs (Å²) obtained from rks_nr, rhf_rel and rks_rel, representing the effects of electron correlation (rks_rel – rhf_rel) and relativity (rks_rel – rks_nr) for SP8 data.

Au	rks_nr	rhf_rel	rks_rel	ECORR	REL
U ₁₁	0.01634 (1)	0.01638 (1)	0.01647 (1)	0.00009	0.00013
U ₂₂	0.02160 (2)	0.02163 (2)	0.02173 (2)	0.00009	0.00013
U ₃₃	0.01284 (1)	0.01289 (1)	0.01297 (1)	0.00008	0.00013
U ₁₂	−0.003551 (7)	−0.003553 (7)	−0.003549 (7)	0.00000	0.00000
U ₁₃	0.001729 (8)	0.001727 (8)	0.001736 (8)	0.00001	0.00001
U ₂₃	−0.002987 (7)	−0.002990 (7)	−0.002985 (7)	0.00001	0.00000

Table 4. The difference between gold ADPs (Å2) obtained from rks_nr, rhf_rel and rks_rel, representing the effects of electron correlation (rks_rel – rhf_rel) and relativity (rks_rel – rks_nr) for SP8 data.