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Figure 1
Box-and-whisker plots summarizing the deviations of CE-HF and CE-B3LYP model energies from benchmark values. The vertical axis is in kJ mol−1, and for each model separate box plots are provided for results across all molecule/ion pairs, as well as separate subsets of neutral pairs, organic salts, metal coordination compounds and open-shell systems. Each box contains the interquartile range (i.e. the middle half of the data), the median value is indicated by a black line, the mean value is indicated by a red line and the whiskers extend one standard deviation from the mean. Individual outliers (i.e. deviations beyond the mean ± one standard deviation) are indicated by blue bars. For clarity, the plots depict only deviations in the range ±15 kJ mol−1.

IUCrJ
Volume 4| Part 5| September 2017| Pages 575-587
ISSN: 2052-2525
https://doi.org/10.1107/S205225251700848X