Density functional: MPW1B95
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 | 2.53 | 2.53 | 2.58 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 5.24 | 5.24 | 5.29 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 8.24 | 8.25 | 8.29 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 11.34 | 11.37 | 11.38 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 14.18 | 14.18 | 14.19 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 20.26 | 20.27 | 20.27 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 26.45 | 26.50 | 26.46 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 32.06 | 32.18 | 32.07 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 6.01 | 6.87 | 6.46 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 9.75 | 10.25 | 10.13 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 13.59 | 13.87 | 13.86 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 17.12 | 17.27 | 17.30 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 8.31 | 9.08 | 8.56 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 12.86 | 13.38 | 13.09 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 17.45 | 17.72 | 17.64 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 21.08 | 21.22 | 21.22 |
| MD | 14.16 | 14.39 | 14.30 | |||||||
| MAD | 14.16 | 14.39 | 14.30 | |||||||
| RMSD | 16.13 | 16.30 | 16.23 | |||||||