Distribution of residuals from the MLR fitting of the training set cumulative distribution (

*A*) and histogram (

*B*) of the deviations between

calculated using the fitted

values and the

values in the training set. The cumulative probability for the deviations between

and

(

*solid gray line* in

*A*) nearly overlaps with the cumulative probability for a normal distribution (

*dashed line* in

*A*). The points of intersection between the cumulative probability line for the residuals of the fitting with the

*SE*_{MLR} lines (

*solid vertical gray lines*) and 2

*SE*_{MLR} lines (

*dashed vertical gray lines*) indicate that ∼85% and 96% of the

values will fall within one and two standard deviations, respectively, of

The distribution of deviations (

*shaded bars* in

*B*) between

and

is more compact than a normal distribution (

*dashed line* in

*B*) with the same standard deviation (1.90 kcal/mol). This confirms that uncertainty estimations based on standard deviations will be more conservative than expected for normally distributed errors.

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