Table 4.

Free energy values of individual terms for the double decoupling scheme calculations of the longer TI calculations with the “dock” set

Guest	$\mathrm{\Delta }{G}_{\text{rest}-\text{on}}^C$	$\mathrm{\Delta }{G}_{\text{elec}}^C$	$\mathrm{\Delta }{G}_{\text{vdW}}^C$	$\mathrm{\Delta }{G}_{\text{total}}^C$	$\mathrm{\Delta }{G}_{\text{total}}^{\text{TI}-\text{long}}-\mathrm{\Delta }{G}_{\text{total}}^{\text{TI}-\text{short}}$
G1	8.4 ± 0.7	44.4 ± 0.3	−13.9 ± 0.1	−7.2 ± 0.1	0.4
G2	8.1 ± 0.9	76.2 ± 0.2	−2.4 ± 0.3	−5.2 ± 0.3	−0.8
G3	12.3 ± 0.7	116.6 ± 0.7	−7.3 ± 3.4	−4.6 ± 3.4	5.0
G4	10.0 ± 1.3	65.9 ± 0.2	−24.1 ± 0.1	−10.2 ± 0.1	0.0
G5	6.1 ± 0.1	24.0 ± 1.3	−42.3 ± 0.4	−1.3 ± 0.4	1.1
G6	8.1 ± 0.4	9.8 ± 1.1	−43.3 ± 0.1	−7.4 ± 0.1	−0.5
G7	7.4 ± 0.1	396.5 ± 0.5	−40.4 ± 0.5	−4.9 ± 0.5	2.1
G8	14.2 ± 0.8	19.2 ± 0.2	−78.7 ± 0.6	−4.4 ± 0.6	−1.7
G9	8.2 ± 0.3	−14.1 ± 0.2	−40.3 ± 0.3	−7.5 ± 0.3	0.4
G10	9.0 ± 0.2	−7.2 ± 0.2	−41.4 ± 0.1	−6.6 ± 0.1	0.2