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Figure 6
Errors in predicted X23 energies (difference from reference values) for the CE-1p method using B3LYP/def2-SVP as the wavefunction source when using two different polarization models. Here `Pairwise field' corresponds to the usual method of calculating the polarization term for the lattice energy, i.e. each pair is calculated individually, whereas `Crystal field' evaluates the electric field from all neighbours at the atomic positions of the symmetry-unique molecule(s) in the crystal. See equation (9)[link].

IUCrJ
Volume 10| Part 6| November 2023| Pages 754-765
ISSN: 2052-2525
https://doi.org/10.1107/S2052252523008941