Table 1.

Computed BDE, IP, PDE and PA for neutral and charged species in water and pentylethanoate solvents. All values are in kcal/mol.

Species	Solvent	OH Position	BDE	IP	PDE	PA
H4A	Pentylethanoate	C5	82.6	125.3	19.6	61.8
		C6	70.9		7.9	59.2
		C7	81.5		18.5	56.8
		C4′	100.8		37.8	53.6
H4A	Water	C5	79.7	112.5	8.8	33.3
		C6	72.9		1.9	31.7
		C7	82.1		11.2	29.8
		C4′	82.9		12.0	31.4
H3A−	Water	C5	74.5	93.9	22.1	39.9
		C6	67.0		14.6	41.4
		C4′	82.6		30.2	33.0