Abs max PBE0/aug-TZP B3LYP/aug-TZP B3LYP/6-311G++b
H2U 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.)  
U2- 4.20 4.20 (0.) 4.11 (0.) 4.29 (0.242)
  5.44 5.30 (0.) 5.12 (0.) 5.58 (0.126)
aSee Appendix A
bAltarsha et al. [38]
Table 4: Excitation energies in eV with f-values in parentheses calculated with continuum dielectric models compared to observed absorption maximaa of uric acid and its ions in aqueous solution.