Density functional: B98
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 | 4.13 | 4.13 | 4.24 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 6.94 | 6.95 | 7.06 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 10.00 | 10.02 | 10.12 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 13.19 | 13.25 | 13.30 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 14.89 | 14.89 | 14.91 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 21.75 | 21.77 | 21.77 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 28.74 | 28.83 | 28.76 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 35.07 | 35.28 | 35.09 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 6.81 | 8.24 | 7.85 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 11.64 | 12.43 | 12.38 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 16.14 | 16.50 | 16.57 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 20.01 | 20.13 | 20.23 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 9.85 | 11.14 | 10.47 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 15.94 | 16.81 | 16.44 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 21.21 | 21.60 | 21.54 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 25.27 | 25.41 | 25.46 |
| MD | 16.35 | 16.71 | 16.64 | |||||||
| MAD | 16.35 | 16.71 | 16.64 | |||||||
| RMSD | 18.32 | 18.59 | 18.53 | |||||||