Table 8.
Proton affinities [kcal mol−1] determined by GHO, based on BLYP, mPWPW91, mPW1PW91, and MPW1K, compared with the corresponding fully QM results.
| System | GHO-(H)DFT/6–31G(d)[a] | (H)DFT/6–31G(d) | QM/MM vs. QM |
|---|---|---|---|
| BLYP | |||
| CH3BH2–AH2CH2O− | 398.8 | 394.4 | 4.3 |
| CH3BH2–AH2CH2S− | 367.8 | 366.5 | 1.2 |
| CH3BH2–AH2C(O)O− | 364.4 | 363.6 | 0.8 |
| mPWPW91 | |||
| CH3BH2–AH2CH2O− | 396.7 | 394.6 | 2.2 |
| CH3BH2–AH2CH2S− | 367.2 | 366.1 | 1.1 |
| CH3BH2–AH2C(O)O− | 364.5 | 363.5 | 0.9 |
| mPW1PW91 | |||
| CH3BH2–AH2CH2O− | 399.3 | 397.7 | 1.6 |
| CH3BH2–AH2CH2S− | 366.9 | 366.0 | 0.8 |
| CH3BH2–AH2C(O)O− | 364.1 | 364.2 | −0.2 |
| MPW1K | |||
| CH3BH2–AH2CH2O− | 401.6 | 400.5 | 1.2 |
| CH3BH2–AH2CH2S− | 0.5 | ||
| CH3BH2–AH2C(O)O− | 364.7 | 364.9 | −0.3 |
[a]
Scaled by the scaling factors (listed in Table 1) optimized for GHO-B3LYP/6–31G(d).