view article
Figure 2
Kernel density estimate plots, showing the errors for the predicted energies versus the reference (ωB97M-V/def2-QZVP) dimer interaction energies in the training set when using the previous CE-B3LYP model, and GFN2-xTB, along with the fitted CE-1p, CE-2p and CE-5p using the six wavefunction sources explored in this work (top to bottom): HF, LDA (SVWN5), BLYP, B3LYP, ωB97X, ωB97M, with RMSD values provided to the right-hand side of each plot. Each wavefunction source has been shifted on the y axis to facilitate visual inspection of the distributions.

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