The calculated PAs and IEs of the studied compounds (in kcal mol⁻¹).

Comp.	O–H position	BDE	PA	IE
1	O3–H	89.5	342.7	168.7
	O5–H	87.8	341.2
2	O3–H	89.2	343.2	168.7
3	O3–H	88.3	345.2	182.9
	O5–H	86.9	344.1
4	O3–H	89.3	343.9	161.9
	O5–H	87.6	342.4
	O4′–H	82.3	334.9
5	O3–H	88.5	335.0	161.9
	O3′–H	76.9	327.1
	O4′–H	73.4	322.2
6	O3–H	87.9	337.7	159
	O4′–H	82.7	336.0
7	O3–H	88.4	335.5	158.4
	O3′–H	85.9	341.8
8	O4′–H	81.3	336.4	158.2
9	O3–H	88.6	344.1	156.7
	O5–H	86.8	342.6
10	O3–H	88.6	343.2	157.2
	O5–H	87.1	341.9
	O4′–H	81.5	338.9
11	O3–H	88.7	343.6	160.7
	O5–H	87.1	342.3
	O3′–H	77.4	330.3
	O4′–H	73.1	326.0
12	O3–H	88.5	345.0	157.5
	O5–H	86.9	343.5
	O2′–H	79.9	333.2
	O4′–H	80.1	332.4