Table 3. Calculated PAs and ETEs of the Studied Compounds (in kcal·mol^–1).

		PAs			ETEs
compounds	O–H position	gas phase	water	ethanol	gas phase	water	ethanol
1	O7–H	326.0	40.7	36.3	82.4	96.4	102.1
	C3–H	339.0	53.0	48.8	48.5	63.4	69.1
2	O4′–H	323.4	39.7	35.4	70.1	80.7	85.3
	C3–H	338.8	53.8	49.5	48.5	61.6	67.6
3	O4′–H	327.2	43.5	39.2	72.6	83.2	89.1
4	O7–H	318.6	36.2	31.7	75.1	87.9	93.7
	C3–H	349.2	58.7	54.7	41.3	60.4	65.8
5	O7–H	330.0	41.4	37.2	77.6	94.2	99.9
	C2–H	361.5	79.8	75.4	33.5	44.2	49.9
6	O7–H	320.0	36.6	32.2	88.5	99.9	105.8
	C3–H	339.5	53.5	49.2	48.5	64.0	69.6
7	O7–H	329.4	41.3	37.0	78.6	94.6	100.3
	C2–H	360.3	78.2	73.8	37.1	48.0	53.8
8	O4′–H	333.4	44.3	40.1	58.3	76.6	82.1
9	O4′–H	328.8	43.2	38.9	63.5	78.2	83.9
	O7–H	335.0	44.7	40.6	56.5	76.1	81.6
10	O7–H	334.6	44.6	40.5	68.1	87.4	92.8
11	O7–H	330.5	44.0	39.7	61.7	77.6	83.3
12	O4′–H	328.1	42.7	38.4	64.6	79.1	84.7
	C3–H	364.6	68.7	65.0	23.6	49.2	54.2
13	O7–H	330.1	43.8	39.6	62.2	77.7	83.4