Table 2. Individual Contributions (kJ/mol) of ΔH and ΔS Weighted by Boltzmann Factors for the BHHP Binding Mode (Standard Deviations in Parentheses).

	puerarin		daidzin		daidzein
⟨ΔE⟩a	BHHP	Ib	BHHP	Ib	BHHP	Ib
ΔHhost	23(3)	14.0	18(3)	17.0	28(4)	27.0
ΔHguest	–3(1)	0.0	3(1)	0.0	0(1)	0.0
ΔHhost–host	–58(6)	2.9	–11(2)	0.3	–37(4)	2.9
ΔHguest–guest	4(2)	5.0	–2(1)	0.0	0(1)	0.0
ΔHsol–sol	–214(9)	0.6	–181(9)	0.5	–203(10)	1.0
ΔHhost–guest	–238(6)	0.4	–254(8)	0.6	–215(8)	0.7
ΔHhost–sol	333(9)	1.1	243(8)	0.7	291(10)	1.4
ΔHguest–sol	165(8)	0.3	152(6)	0.3	131(7)	0.5
–TΔShost	102(5)	2.1	49(3)	1.6	107(6)	8.3
–TΔSguest	17(3)	2.1	32(4)	0.8	13(2)	12.0
–TΔSsol	–181(6)	2.9	–128(4)	2.2	–152(6)	10.7

^aWeighted on all complex states along the entire ξ of [−2.5, 2.5] using eq 1.

^bIncrement I = (d – m)/|m| where d is the energy item for dimer and m the value averaged on monomers BP and BS. Values for the monomers were taken from ref (55).