Table 5.
Ligand | ΔGb (kcal/mol)
|
|||
---|---|---|---|---|
This work§ | Deng et. al.12 | Wang et. al.14 | Experiments36, 37 | |
benzene | −6.0 ± 0.3 | −6.0 ± 0.2 | - | −5.2± 0.2 |
indole | −2.5 ± 0.2 | −4.2 ± 0.2 | - | −4.9± 0.1 |
n-butylbenzene | −10.5 ± 0.5 | −8.7 ± 0.4 | - | −6.7± 0.0 |
SB3 | −13.1 ± 0.8 | - | −10.3 ± 0.4 | −10.9± 0.1 |
SBX | −10.4 ± 1.0 | - | −11.7 ± 1.0 | −11.1± 0.2 |
FK5 | −11.5 ± 1.0 | - | −10.1 ± 1.2 | −12.7± 0.2 |
The free energies for this work are calculated by taking averages from the values in Table 4, and the errors are standard errors from the 3 independent calculations (C1, C2, and C3).