Table 1.
Binding Energies to Benzene (kcal/mol)a
| Ion | HF 6-31G(d,p) |
HF 6-311+G(d,p) |
MP2 6-31G(d,p) |
MP2 6-311+G(d,p) |
B3LYP 6-31G(d,p) |
B3LYP 6-311+G(d,p) |
M06 6-316(d,p) |
M06 6-311+G(d,p) |
Expt. |
|---|---|---|---|---|---|---|---|---|---|
| Na+ | 27.1 | 23.2 | 29.9 | 24.9 | 28.4 | 23.8 | 26.8 | 22.2 | 28.0 |
| K+ | 19.3 | 15.6 | 23.8 | 19.5 | 20.8 | 16.1 | 20.3 | 16.3 | 19.2 |
| NH4+ | 15.3 | 14.5 | 19.0 | 19.2 | 17.5 | 15.8 | 19.5 | 18.2 | 19.3 |
| NMe4+ | 6.6 | 5.6 | 11.3 | 11.7 | 7.7 | 6.0 | 10.8 | 10.0 | 9.4 |
| Errorb | 1.9 | 4.3 | 2.2 | 1.5 | 1.4 | 3.6 | 0.98 | 2.6 | – |
a
Computed values are ΔE; experimental values are ΔH. All data in the gas phase.
b
Mean absolute error of the four values.