Table 4.

Shown are the results for error analysis on our reference calculations which estimated log D as a cyclohexane partition coefficient (log P) and the correction to distributions coefficients by pK_a ( $\log D_{{\mathit{pK}}_{\mathrm{a}}}$) and by state penalty (log D_{state penalty}). Included here are average error (AveErr), root-mean-squared error (RMSE), average unsigned error (AUE), Kendall’s tau, and Pearson’s R.

Metric	log P	$\log D_{{\mathit{pK}}_{\mathrm{a}}}$	log Dstate penalty
AveErr	1.6 ± 0.3	0.7 ± 0.3	0.5 ± 0.4
RMSE	2.6 ± 0.2	2.4 ± 0.2	2.6 ± 0.3
AUE	2.1 ± 0.2	2.0 ± 0.2	2.1 ± 0.2
tau	0.49 ± 0.08	0.65 ± 0.07	0.65 ± 0.06
R	0.6 ± 0.1	0.78 ± 0.07	0.77 ± 0.06