Density functional: HSE03
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 | -3.32 | -3.48 | -3.57 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -5.98 | -6.19 | -6.44 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -5.71 | -6.36 | -6.50 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -4.12 | -3.99 | -4.19 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -5.32 | -5.17 | -5.44 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -5.90 | -6.01 | -6.14 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -7.16 | -7.21 | -7.55 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -8.53 | -8.62 | -9.02 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -4.54 | -4.33 | -4.55 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -5.22 | -5.05 | -5.23 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -5.11 | -5.19 | -5.16 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -5.64 | -5.61 | -5.75 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -6.62 | -6.58 | -6.78 |
| MD | -5.63 | -5.68 | -5.87 | |||||
| MAD | 5.63 | 5.68 | 5.87 | |||||
| RMSD | 5.77 | 5.83 | 6.04 | |||||