. 2018 Apr 5;3(4):3835–3850. doi: 10.1021/acsomega.8b00142

Table 1. Internal (r² and RMSEE) Validation Metrics for Each Candidate Bond Length vs pK_a Model^a.

set	bond	r²	q²	RMSEE
	MLR(a,b,d)	0.977	0.970	0.204
full	a	0.946	0.943	0.286
	b	0.944	0.943	0.290
	c	0.830	0.816	0.507
	d	0.960	0.951	0.246
	MLR(a,b,d)	0.983	0.982	0.157
w/o 15	a	0.973	0.969	0.205
	b	0.969	0.967	0.218
	c	0.836	0.827	0.504
	d	0.959	0.954	0.252

Bond lengths and D1 and D2 angles can be found in Table S4 in the Supporting Information.

Table 1. Internal (r2 and RMSEE) Validation Metrics for Each Candidate Bond Length vs pKa Modela.