Density functional: APFD
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. | APFD | ||||
|---|---|---|---|---|---|---|---|---|
| 1 | h | h2+_1.0 | 1 | -1 | 64.4 | 3.46 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 6.26 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 9.28 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 12.40 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 14.21 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 20.42 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 27.01 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 33.25 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 6.61 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 10.59 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 14.45 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 18.07 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 9.37 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 15.18 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 19.76 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 23.52 |
| MD | 15.24 | |||||||
| MAD | 15.24 | |||||||
| RMSD | 17.14 | |||||||