Density functional: PWPB95
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
| # | Systems | Stoichiometry | Ref. | without | D3(0) | D3(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| 1 | h | h2+_1.0 | 1 | -1 | 64.4 | 1.75 | 1.76 | 1.78 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 3.66 | 3.66 | 3.69 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 5.78 | 5.79 | 5.81 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 7.93 | 7.95 | 7.96 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 10.04 | 10.04 | 10.05 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 14.25 | 14.26 | 14.26 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 18.62 | 18.65 | 18.62 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 22.64 | 22.72 | 22.65 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 3.76 | 4.31 | 4.04 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 6.70 | 7.04 | 6.94 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 9.58 | 9.78 | 9.76 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 12.26 | 12.38 | 12.38 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 5.33 | 5.82 | 5.49 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 8.90 | 9.24 | 9.04 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 12.42 | 12.60 | 12.54 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 15.20 | 15.31 | 15.29 |
| MD | 9.93 | 10.08 | 10.02 | |||||||
| MAD | 9.93 | 10.08 | 10.02 | |||||||
| RMSD | 11.37 | 11.49 | 11.44 | |||||||