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Figure 4
Trends in errors across different scaled separations for the S66x8 benchmark set when using different models in this work: CE-B3LYP (top), and CE-1p (upper middle), CE-2p (lower middle) and CE-5p (bottom) for the B3LYP wavefunction source. The solid lines indicate the mean error value, while the shaded regions represent the 95% confidence interval. The separation scale is relative to the equilibrium separation, i.e. a value of 1.0 is at equilibrium, while a value of 0.9 is 90% of the equlibrium separation. Values between explicitly calculated separations (0.9, 0.95, 1.0, 1.05, 1.1, 1.25, 1.5, 2.0) have been linearly interpolated in order to show the behavioural trends.

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