|
Figure 12
Non-polar hydrogen ADP statistics for structures derived with expHAR(n) as a function of n. Average 〈MSDcorr〉 calculated with neutron measurement structure as a reference for refinement with (a) B3LYP and (b) MP2. Average 〈ηr〉 for atomic displacement probability distribution functions, calculated using the neutron measurement structure as a reference for refinement with (c) B3LYP and (d) MP2. |
IUCrJ
ISSN: 2052-2525
MATERIALS | COMPUTATION
Open
access
