DOI: 10.5061/dryad.d2547d8bz
title: Data from: On the flexibility of the multipole model refinement. A DFT benchmark study of the tetrakis(μ-acetato)diaquadicopper model system

description: 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.
description: Gaussian16<sup>1</sup>
 BLYP,<sup>2,3</sup> B3LYP,<sup>2-5</sup>
 HF<sup>6,7</sup> and CCSD<sup>8-11</sup> /
 jorge-DZP<sup>12,13</sup> 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 method<sup>14</sup>) structure factors (SFs) by the
 Tonto<sup>15</sup> package to a resolution of 6
 Å<sup>-1</sup>. 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.<sup>16</sup>
 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. References 
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 <strong>23</strong>, 69–89. Pople, J. A.,
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 (1969). Vol. <em>14</em>, <em>Advances in Chemical
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description: Dynamic structure factor magnitudes files: hf.csv, bl.csv, b3l.csv, cc.csv
 Static structure factor magnitudes files: hf_static.csv, bl_static.csv,
 b3l_static.csv, cc_static.csv Abbreviations in the csv file names: hf =
 Hartree-Fock, bl = BLYP, b3l = B3LYP, cc = CCSD All files are in the csv
 format (semicolon delimited) and always contain the following six columns
 (including headers): h: Miller indexes h k: Miller indexes k l: Miller
 indexes l stl: sin(θ)/λ or resolutions in [Å^(-1)] F: Structure factor
 magnitudes sF: standard deviations of structure factor magnitudes (σ)