Abs max
PBE0/aug-TZP
B3LYP/aug-TZP
B3LYP/6-311G++
b
H
2
U
4.38
4.40 (0.)
4.31 (0.)
4.52 (0.237)
5.28
5.35 (0.)
5.17 (0.)
5.32 (0.255)
HU
-
4.25
4.32 (0.)
4.24 (0.)
4.46 (0.360)
5.26
5.36 (0.)
5.20 (0.)
5.39 (0.335)
6.21
6.29 (0.)
6.13 (0.)
U
2
-
4.20
4.20 (0.)
4.11 (0.)
4.29 (0.242)
5.44
5.30 (0.)
5.12 (0.)
5.58 (0.126)
a
See Appendix A
b
Altarsha et al. [38]
Table 4:
Excitation energies in eV with f-values in parentheses calculated with continuum dielectric models compared to observed absorption maxima
a
of uric acid and its ions in aqueous solution.