Table 3.

The vdW free energies obtained with BAR and TI calculations integrated with the trapezoidal and Simpson’s rules

Guest	$\mathrm{\Delta }{G}_{\text{vdW}}^C$ (TI-long)		$\mathrm{\Delta }{G}_{\text{vdW}}^C$ (TI-short)			$\mathrm{\Delta }{G}_{\text{vdW}}^M$
	TI-Trapezoidal	TI-Simpson	TI-Trapezoidal	TI-Simpson	BAR	TI-Trapezoidal	TI-Simpson	BAR
G1	13.9	14.4	13.1	13.8	11.9	18.4	18.8	17.2
G2	2.4	2.8	2.9	3.2	1.9	3.2	3.5	2.4
G3	7.3	6.6	5.1	5.9	2.7	4.2	5.1	3.1
G4	24.1	25.1	24.1	25.1	21.3	32.4	32.5	29.7
G5	42.3	44.7	42.2	44.5	36.5	46.1	46.2	43.1
G6	43.3	46.4	42.6	44.9	38.0	50.2	51.0	45.7
G7	40.4	42.0	39.3	40.3	37.1	46.9	47.2	39.1
G8	78.7	79.2	78.6	79.2	77.0	77.0	78.0	72.3
G9	40.8	42.3	40.6	41.9	39.3	46.0	46.6	41.1
G10	41.4	43.2	41.3	43.3	39.5	43.7	44.8	39.4