Density functional: MPWB1K
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 | 2.02 | 2.03 | 2.07 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 4.18 | 4.19 | 4.23 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 6.58 | 6.58 | 6.62 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 9.02 | 9.05 | 9.06 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 10.98 | 10.98 | 10.98 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 15.35 | 15.36 | 15.36 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 19.98 | 20.04 | 19.99 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 24.33 | 24.44 | 24.34 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 3.40 | 4.21 | 3.83 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 5.59 | 6.05 | 5.95 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 8.16 | 8.41 | 8.43 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 10.76 | 10.89 | 10.93 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 4.03 | 4.75 | 4.27 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 6.60 | 7.09 | 6.82 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 9.81 | 10.05 | 9.99 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 12.51 | 12.62 | 12.64 |
| MD | 9.58 | 9.80 | 9.72 | |||||||
| MAD | 9.58 | 9.80 | 9.72 | |||||||
| RMSD | 11.27 | 11.40 | 11.35 | |||||||