Table 6. Root-Mean-Square Errors (kJ·mol^–1) Relative to the Experimental Values with Error Estimates Calculated by Leave-One-Out Cross Validation^a.

	GRA2	TRP	PNMT
A-EDS 1σ	n.a.	6.1 ± 0.1	n.a.
A-EDS 2σ	6.3 ± 0.2	6.0 ± 0.1	8.8 ± 0.1
A-EDS 3σ	6.0 ± 0.3	8.5 ± 0.2	3.8 ± 0.1
EDS	2.2b	n.a.	5.2e/4.9f
TI	3.9c	6.6d	3.7
OSP	1.9c	2.8d	n.a.

^aThe individual values are reported in Tables S3–S5 in the Supporting Information. n.a. = not available.

^bA-EDS with fixed ΔE_max^*; ref (39).

^cReference (14).

^dReference (19).

^eEDS with s-parameter; ref (32).

^fRE-EDS; ref (36).