Density functional: DSD-PBEB95
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | nh3_2 | nh3_2_ts | -1 | 1 | 59.3 | 0.34 | 0.12 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | 0.89 | 0.49 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | 1.41 | 0.81 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -0.45 | -0.53 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | 0.10 | -0.03 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | 0.15 | -0.07 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | 0.45 | 0.14 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | 0.61 | 0.25 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -0.83 | -0.85 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -0.53 | -0.56 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -0.52 | -0.57 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -0.51 | -0.61 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -0.49 | -0.62 |
| MD | 0.05 | -0.16 | |||||
| MAD | 0.56 | 0.43 | |||||
| RMSD | 0.65 | 0.51 | |||||