H2U(aq) HU-(aq) U2-(aq)
Wanteda   %HF Exchange 4.38&5.28 4.25&5.26&6.21 4.20&5.44
LDA VWN 0 3.97&4.58&5.73 3.92&4.72&5.50 3.82&4.61&4.88
GGA PBE 0 4.01&4.64&5.76 3.97&4.77&5.47 3.86&4.64&4.88
GGA RPBE 0 4.04&4.66&5.77 3.98&4.78&5.57 3.87&4.94&4.95
GGA revPBE 0 4.03&4.66&5.77 3.99&4.79&5.58 3.88&4.64&4.95
GGA KT1 0 4.06&4.71&5.85 4.01&4.84&5.65 3.90&4.68&5.02
GGA KT2 0 4.09&4.73&5.87 4.04&4.86&5.68 3.93&4.73&5.04
GGA PW91 0 4.01&4.63&5.76 3.96&4.76&5.47 3.86&4.63&4.87
GGA mPBE 0 4.02&4.84&5.76 3.97&4.77&5.46 3.86&4.64&4.94
GGA OPBE 0 4.10&4.75&5.84 4.05&4.87&5.66 3.94&4.73&5.04
GGA SSB-D 0 4.09&4.73&6.03 4.04&4.86&5.57 3.92&4.72&4.96
GGA BP86 0 4.02&4.65&5.78 3.98&4.78&5.54 3.87&4.67&4.91
GGA BLYP 0 4.00&4.60&5.91 3.95&4.72&5.52 3.84&4.89&5.61
metaGGA TPSS 0 4.15&4.79&5.95 4.10&4.91&5.69 3.99&4.80&5.06
metaGGA M06-L 0 4.41&5.07&6.32 4.36&5.17&6.07 4.23&5.04&5.37
model SAOP 0 4.21&4.83&6.09 4.17&4.97&5.81 4.07&4.88&5.15
model LB94 0 3.92&4.43&5.74 3.88&4.60&5.45 3.80&4.78&5.40
metaHybrid TPSSH 10 4.30&5.08&6.27 4.24&5.15&6.01 4.12&5.07&5.32
Hybrid O3LYP 12 4.15&4.91&5.77 4.10&5.00&5.85 3.98&4.92&5.17
Hybrid B3LYP& 15 4.23&5.03&6.25 4.16&5.09&5.98 4.05&5.00&5.26
Hybrid B3LYP 20 4.31&5.17&6.40 4.24&5.20&6.13 4.11&5.12&5.38
Hybrid X3LYP 21.8 4.33&5.21&6.44 4.25&5.23&6.17 4.13&5.13&5.23
Hybrid mPW1K 25 4.63&5.81&7.03 4.54&5.73&6.76 4.40&5.69&5.79
Hybrid B1LYP 25 4.38&5.30&6.53 4.30&5.30&6.26 4.17&5.19&5.29
Hybrid PBE0 25 4.40&5.35&6.08 4.32&5.36&6.29 4.20&5.30&5.54
Hybrid OPBE0 25 4.46&5.43&6.63 4.39&5.44&6.37 4.26&5.36&5.61
Hybrid B1PW91 25 4.41&5.27&6.13 4.34&5.38&6.31 4.21&5.33&5.55
metaHybrid M06 27 4.37&5.27&6.06 4.27&5.06&5.36 4.01&4.18&5.47
Hybrid mPW1PW 42.8 4.41&5.35&6.09 4.33&5.36&6.30 4.20&5.30&5.54
Hybrid BHandH 50 4.63&5.86&7.11 4.53&5.74&6.84 4.40&5.73&6.01
Hybrid BHandHLYP 50 4.68&5.93&7.18 4.58&5.80&6.89 4.45&5.79&6.08
metaHybrid M06&2X 54 4.38&5.58&6.74 4.28&5.37&5.45 4.14&5.42&5.69
Hybrid KMLYP 55.7 4.72&6.04&7.30 4.62&5.90&7.02 4.49&5.88&5.94
aSee Supplementary table
Table 3: Calculated observable (f >0.1) excitations of uric acid and its ions in aqueous solution.