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 | nh3_2 | nh3_2_ts | -1 | 1 | 59.3 | -0.07 | -0.24 | -0.43 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | 0.24 | -0.03 | -0.41 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | 0.37 | -0.44 | -0.70 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -1.68 | -1.52 | -1.79 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -1.58 | -1.43 | -1.76 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -0.84 | -0.98 | -1.18 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -0.90 | -1.12 | -1.44 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -1.04 | -1.27 | -1.69 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -3.27 | -3.03 | -3.30 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -3.32 | -3.10 | -3.34 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -2.54 | -2.58 | -2.61 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -2.59 | -2.65 | -2.76 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -2.99 | -3.08 | -3.23 |
| MD | -1.55 | -1.65 | -1.89 | |||||
| MAD | 1.65 | 1.65 | 1.89 | |||||
| RMSD | 2.00 | 1.97 | 2.15 | |||||