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 | nh3_2 | nh3_2_ts | -1 | 1 | 59.3 | -0.84 | -0.99 | -1.00 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -0.39 | -0.57 | -0.67 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | 0.35 | -0.18 | -0.16 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -1.84 | -1.75 | -1.88 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -1.02 | -0.92 | -1.09 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -0.71 | -0.84 | -0.85 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -0.90 | -0.88 | -1.16 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -1.12 | -1.13 | -1.47 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -2.70 | -2.54 | -2.71 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -1.94 | -1.81 | -1.95 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -1.67 | -1.77 | -1.70 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -1.84 | -1.79 | -1.91 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -2.18 | -2.11 | -2.30 |
| MD | -1.29 | -1.33 | -1.45 | |||||
| MAD | 1.35 | 1.33 | 1.45 | |||||
| RMSD | 1.52 | 1.48 | 1.60 | |||||