Density functional: revTPSS0
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 | 3.32 | 3.32 | 3.40 | ||
| 2 | h | h2+_1.25 | 1 | -1 | 58.9 | 5.39 | 5.40 | 5.48 | ||
| 3 | h | h2+_1.5 | 1 | -1 | 48.7 | 7.75 | 7.76 | 7.83 | ||
| 4 | h | h2+_1.75 | 1 | -1 | 38.3 | 10.26 | 10.29 | 10.34 | ||
| 5 | he | he+ | he2+_1.0 | 1 | 1 | -1 | 56.9 | 16.89 | 16.89 | 16.90 |
| 6 | he | he+ | he2+_1.25 | 1 | 1 | -1 | 46.9 | 20.98 | 20.99 | 21.00 |
| 7 | he | he+ | he2+_1.5 | 1 | 1 | -1 | 31.3 | 25.98 | 26.03 | 26.00 |
| 8 | he | he+ | he2+_1.75 | 1 | 1 | -1 | 19.1 | 31.22 | 31.34 | 31.24 |
| 9 | nh3 | nh3+ | nh32+_1.0 | 1 | 1 | -1 | 35.9 | 2.64 | 3.62 | 3.42 |
| 10 | nh3 | nh3+ | nh32+_1.25 | 1 | 1 | -1 | 25.9 | 6.39 | 7.11 | 7.00 |
| 11 | nh3 | nh3+ | nh32+_1.5 | 1 | 1 | -1 | 13.4 | 10.09 | 10.56 | 10.50 |
| 12 | nh3 | nh3+ | nh32+_1.75 | 1 | 1 | -1 | 4.9 | 13.61 | 13.85 | 13.84 |
| 13 | h2o | h2o+ | h2o2+_1.0 | 1 | 1 | -1 | 39.7 | 5.95 | 6.74 | 6.40 |
| 14 | h2o | h2o+ | h2o2+_1.25 | 1 | 1 | -1 | 29.1 | 10.51 | 11.17 | 10.91 |
| 15 | h2o | h2o+ | h2o2+_1.5 | 1 | 1 | -1 | 16.9 | 15.03 | 15.47 | 15.32 |
| 16 | h2o | h2o+ | h2o2+_1.75 | 1 | 1 | -1 | 9.3 | 18.83 | 19.07 | 19.02 |
| MD | 12.80 | 13.10 | 13.04 | |||||||
| MAD | 12.80 | 13.10 | 13.04 | |||||||
| RMSD | 15.09 | 15.27 | 15.22 | |||||||