Table 2:

Mean free energies of activation and reaction for the expanded schemes. The individual k-means clusters are labelled XC (all in kcal mol⁻¹).

Scheme	Cluster	# of frames	ΔG‡	σ	ΔGrxn	σ
S1+S6+S7		100	10.40	± 2.63	−15.48	± 3.44
XS 2		148	10.17	± 2.75	−15.64	± 3.44
XS 3		173	10.35	± 2.70	−15.46	± 3.50
XS 4		186	10.39	± 2.64	−15.36	± 3.37
XS 5
	XC1	92	10.25	± 2.63	−16.16	± 3.92
	XC2	89	10.30	± 2.85	−15.00	± 3.05
	XC3	69	10.50	± 2.28	−14.85	± 2.83
XS 8
	XC1	77	10.42	± 2.52	−15.38	± 3.54
	XC2	81	10.27	± 2.86	−15.05	± 3.39
	XC3	92	10.32	± 2.49	−15.69	± 3.24
Combined		250	10.34	± 2.62	−15.38	± 3.40