. 2021 Feb 22;7(3):467–475. doi: 10.1021/acscentsci.1c00039

Table 2. Computed Changes in Free Energy of Binding (kcal/mol) for Conversion of a Chlorine to X in 4.^a.

X	ΔΔG_b	X	ΔΔG_b
Me	1.36	OBu	–3.44
Et	–0.13	OCH₂CH₂OCH₃	–3.90
Pr	–2.88	CH₂OH	1.58
OMe	0.09	CH₂CH₂OH	–0.74
OEt	–3.02	CH₂OCH3	–0.15
OPr	–3.54

Statistical uncertainties in the results are ±0.3 to ±0.5 kcal/mol.

Table 2. Computed Changes in Free Energy of Binding (kcal/mol) for Conversion of a Chlorine to X in 4.a.