On the flexibility of the multipole model refinement. A DFT benchmark study of the tetrakis(μ-acetato)diaquadicopper model system

Theoretically calculated structure factor magnitudes and their standard deviations estimate are provided for the dicopper tetrakis(μ-acetato)-diaqua complex with a resolution of up to 6 Å-1. Dynamic and static structure factor magnitudes are available at Hartree-Fock, BLYP, B3LYP and CCSD levels of theory. The dynamic structure factor calculations account for the thermal smearing according to the experimental atomic displacement parameters. Only the structure factors with magnitudes greater than zero are provided. The datasets can be used as reference data in Quantum crystallography studies related to electron correlation extraction and reliability of models fitting electron density in future.

Methods
Gaussian161 BLYP,2,3 B3LYP,2-5 HF6,7 and CCSD8-11 / jorge-DZP12,13 single point calculations of the dicopper tetrakis(μ-acetato)-diaqua complex checkpoint files (.chk) were formatted (.fchk) and used for the calculation of static and dynamic (Stewart method14) structure factors (SFs) by the Tonto15 package to a resolution of 6 Å-1. The standard deviation estimate of SFs is based on a linear least square fit of experimental standard deviations to experimental SFs with a magnitude larger than 20.16 To ensure the normal distribution of the obtained slope (k = 0.005312 ± 0.000045) and intercept (q = 0.3739 ± 0.0021) the random.gauss() function from the random python3 library to introduce noise to the standard deviation estimate.

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