Table 7.

Calculated fragment and reference EI and BPI values for various intermolecular bonds of all clusters studied with DFT/B3LYP method and 631-G (d) basis set.

Clusters	Bond type REF1-REF2	EI of binding site on REF1	EI of binding site on REF2	EI of binding sites on FRAG1	EI of binding site on FRAG2	BPI
QNOL1	N–H	-0.5	-0.605	-0.542	-0.537043	-0.11012
QNOL2	H–O	-0.48	-0.534	-0.465	-0.500291	-0.0135
QNOL3	H–O	-0.49	-0.534	-0.461	-0.554698	0.054805
QNOL4	H–O	-0.5	-0.534	-0.458	-0.560775	0.065366
CNOL2	N–H	-0.53	-0.605	-0.54	-0.542198	-0.06919
CNOL3	H–O	-0.5	-0.534	-0.477	-0.50337	-0.01098
CNOL4	H–O	-0.51	-0.534	-0.471	-0.567065	0.072141
QNAZ2	H–O	-0.57	-0.534	-0.469	-0.505136	0.076012
QNAZ3	N–H	-0.52	-0.605	-0.545	-0.55447	-0.07363
QNAZ4	H–O	-0.5	-0.534	-0.466	-0.562777	0.067252
QNOX2	H–O	-0.5	-0.534	-0.478	-0.51091	-0.00026
QNOX3	H–O	-0.5	-0.534	-0.478	-0.510929	-0.00026
QNOX4	N–H	-0.53	-0.605	-0.56	-0.54952	-0.09003

N/B; Fragment 1 = Substrate (QNOL, CNOL, QNAZ and QNOX).

Fragment 2 = H₂O.

EI of Ref1 = EI of N or H atoms in substrate as applicable, depended on binding site.

EI of Ref2 = EI of O or H atoms in H₂O as applicable.