Density functional: DSD-PBEP86
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 | -1.00 | -1.27 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -1.87 | -2.35 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -1.75 | -2.40 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -1.75 | -1.87 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -2.21 | -2.39 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -2.69 | -2.96 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -3.02 | -3.37 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -3.44 | -3.84 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -1.81 | -1.85 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -2.19 | -2.23 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -2.36 | -2.44 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -2.56 | -2.68 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -2.82 | -2.96 |
| MD | -2.27 | -2.51 | |||||
| MAD | 2.27 | 2.51 | |||||
| RMSD | 2.35 | 2.59 | |||||