Density functional: PW6B95
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 | 2.69 | 2.69 | 2.73 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 5.38 | 5.38 | 5.42 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 8.46 | 8.47 | 8.50 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 11.71 | 11.73 | 11.75 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 15.21 | 15.21 | 15.21 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 21.71 | 21.72 | 21.72 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 28.33 | 28.37 | 28.34 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 34.27 | 34.36 | 34.28 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 6.33 | 7.00 | 6.74 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 10.66 | 11.09 | 11.01 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 14.92 | 15.18 | 15.17 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 18.62 | 18.78 | 18.78 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 8.96 | 9.56 | 9.19 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 14.33 | 14.75 | 14.54 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 19.19 | 19.43 | 19.36 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 22.98 | 23.13 | 23.11 |
| MD | 15.23 | 15.43 | 15.36 | |||||||
| MAD | 15.23 | 15.43 | 15.36 | |||||||
| RMSD | 17.37 | 17.52 | 17.47 | |||||||