Density functional: HISS
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 | -0.32 | -0.41 | -0.48 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -2.46 | -2.61 | -2.76 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -1.95 | -2.48 | -2.51 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -0.85 | -0.72 | -0.89 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -2.56 | -2.42 | -2.63 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -3.04 | -3.08 | -3.19 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -3.84 | -3.95 | -4.12 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -4.75 | -4.92 | -5.13 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -1.96 | -1.78 | -1.96 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -3.35 | -3.19 | -3.35 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -3.49 | -3.50 | -3.52 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -3.98 | -3.99 | -4.05 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -4.73 | -4.77 | -4.85 |
| MD | -2.87 | -2.91 | -3.03 | |||||
| MAD | 2.87 | 2.91 | 3.03 | |||||
| RMSD | 3.15 | 3.20 | 3.31 | |||||