Table 3. Positioning Local PMF Regions using Averaged 3-Step LRA Estimate of eq 33^a.

ξm0	⟨ΔE⟩M	ΔF3–LRA (Rm → Tm)	ΔF3–LRA – ΔFLRAb
Reactants
–1.125	24.20	25.44	–0.33	–0.15 (0.00)c
–1.075	23.88	25.18	–0.39
–1.025	23.79	24.81	–0.11
–0.975	23.34	24.80	–0.55
–0.925	24.56	24.83	0.63
Transition State
0.025	23.61	24.74	–0.22	0.04 (0.19)c
0.075	23.19	24.01	0.09
0.125	23.34	24.33	–0.08
0.175	22.98	23.84	0.05
0.225	22.45	22.97	0.38
Products
1.925	10.66	10.52	1.04	0.18 (0.33)c
1.975	9.68	10.90	–0.31
2.025	9.78	10.90	–0.21

^aAll energies are given in kilocalories/mol.

^bΔF_3–LRA – ΔF_LRA –

^cRelative to the reactants region.