view article
Figure 5
Errors in predicted X23 energies (difference from reference values) for the CE-B3LYP (grey dotted line) and the CE-1p (blue), CE-2p (orange) and CE-5p (black) models using B3LYP/def2-SVP as the wavefunction source. The overall error statistics for all models are given in Table 3[link]. All values here are calculated using the PBE0+MBD/light optimized geometries used by Dolgonos et al. (2019BB13). For the corresponding values in the experimental geometries see Table S7.

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