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. Author manuscript; available in PMC: 2009 Dec 31.
Published in final edited form as: J Am Chem Soc. 2008 Dec 31;130(52):17697–17709. doi: 10.1021/ja801707p

Table 3.

Vertical Ionization Energies (IE) for Several Hydrogen-Atom Donors

hydrogen-atom donor IE, calc. (eV) IE, exp. (eV)
ethanol 10.64a
tert-butanol 10.26b
isopropanol 10.24c 10.44d
cyclohexane 10.20c 10.32e
glycine 10.0f
L-alanine 9.8g
tetrahydrofuran 9.74e
1,4-dioxane 9.4h
valine 9.29c
ribose 9.1i
2-deoxy-D-ribose 9.0i
1-O-methyl-2-deoxy-D-ribose 9.0i
proline 9.0f
benzeneselenol 8.9j
tributyltin hydride 8.8k
a

Reference 64.

b

Reference 65.

c

This work; calculated at the (U)B3LYP/6-31+G(d) level of theory.

d

Reference 59.

e

Reference 60.

f

Reference 66.

g

Reference 70.

h

Reference 67.

i

Reference 15; calculated at the (U)B3LYP/6-31G(d) level of theory.

j

Reference 68.

k

Reference 69.