Table 2.

Calculated energy components and absolute binding free energies (kJ/mol) obtained from TPSS-D3/def2-SV(P) optimised structures

Host	Guest	∆E QM	∆E disp	∆G solv	∆G therm	ΔG tot	∆E Grlx	ΔG tot,Grlx	ΔG tot,rlx	ΔG tot,CC
OAH	G1	948.0	−112.5	−873.4	77.9	40.0	−22.7	62.8	57.4
	G2	1017.0	−121.0	−957.8	71.3	9.5	−1.9	11.4	−5.1
	G3	−1062.1	−168.5	1155.9	96.2	21.4	−37.2	58.6	43.1
	G4	973.3	−154.4	−906.3	101.1	13.7	0.0	13.7	4.8
	G5	−1043.3	−173.8	1136.7	90.1	9.7	−7.6	17.3	18.7
	G6	909.5	−71.4	−899.1	72.2	11.2	−1.7	12.9	1.6
NOH	G1	−72.4	−127.1	186.7	75.6	62.7	−16.4	79.1	67.6	83.9
	G2	−19.9	−122.1	101.4	80.2	39.5	−0.9	40.4	63.2	46.2
	G3	10.2	−149.7	73.4	88.0	21.9	−35.1	57.0	59.4	57.4
	G4	−26.1	−163.4	129.2	81.1	20.8	0.0	20.8	19.7	19.7
	G5	18.3	−165.0	68.7	81.3	3.2	−4.6	7.8	19.4	15.1
	G6	−14.3	−143.0	112.3	79.1	34.1	−2.3	36.4	56.6	49.7
OAM	G1	953.0	−104.4	−888.3	87.8	48.1	−6.4	54.5	39.8
	G2	950.1	−99.3	−904.5	77.1	23.4	−0.3	23.7	37.7
	G3	−955.6	−163.6	1065.1	90.2	36.1	−24.0	60.1	57.1
	G4	1013.3	−173.8	−888.1	95.1	46.5	0.0	46.5	60.4
	G5	−949.2	−170.1	1121.3	83.7	85.8	−7.4	93.2	18.9
	G6	911.2	−74.8	−890.6	92.2	38.1	−7.8	45.9	29.0
NOM	G1	−63.7	−123.0	197.0	81.7	91.9	−13.5	105.4	98.7	103.3
	G2	2.7	−131.0	89.3	78.4	39.4	−3.8	43.2	79.5	50.6
	G3	30.0	−153.5	66.3	96.9	39.7	−23.1	62.8	71.2	53.7
	G4	28.5	−168.0	93.9	98.5	52.9	−5.8	58.7	83.4	79.1
	G5	27.7	−147.4	56.8	86.0	23.1	−4.6	27.7	36.8	37.0
	G6	−29.1	−94.3	81.1	80.0	37.7	−1.6	39.3	44.2	30.4

The energy terms are described in Eq. 1