| |
|
|
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 |