Density functional: HSE06
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 | -3.62 | -3.65 | -3.83 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -6.22 | -6.30 | -6.62 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -5.94 | -6.55 | -6.67 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -4.35 | -4.26 | -4.41 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -5.49 | -5.41 | -5.58 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -6.06 | -6.40 | -6.26 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -7.33 | -7.97 | -7.71 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -8.73 | -9.35 | -9.22 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -4.70 | -4.55 | -4.71 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -5.31 | -5.05 | -5.32 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -5.18 | -5.22 | -5.22 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -5.72 | -6.01 | -5.82 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -6.70 | -7.03 | -6.87 |
| MD | -5.80 | -5.98 | -6.02 | |||||
| MAD | 5.80 | 5.98 | 6.02 | |||||
| RMSD | 5.93 | 6.17 | 6.18 | |||||