Density functional: MPWB1K
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 | 0.67 | 0.46 | 0.51 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | 0.88 | 0.60 | 0.58 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | 1.86 | 1.19 | 1.32 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | 0.19 | 0.27 | 0.14 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | 0.21 | 0.29 | 0.14 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | 0.36 | 0.14 | 0.20 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | 0.69 | 0.67 | 0.41 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | 0.66 | 0.69 | 0.29 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -0.50 | -0.31 | -0.51 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -0.73 | -0.57 | -0.73 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -0.63 | -0.79 | -0.65 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -0.73 | -0.71 | -0.80 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -0.92 | -0.82 | -1.04 |
| MD | 0.15 | 0.09 | -0.01 | |||||
| MAD | 0.69 | 0.58 | 0.57 | |||||
| RMSD | 0.80 | 0.64 | 0.66 | |||||