Density functional: OPBE
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 | -5.04 | -6.88 | -8.48 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -9.03 | -12.68 | -14.98 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -6.92 | -11.89 | -14.19 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -8.06 | -8.13 | -9.85 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -8.61 | -8.95 | -11.32 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -9.01 | -10.43 | -12.61 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -10.68 | -11.97 | -14.72 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -12.55 | -13.82 | -16.94 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -7.21 | -6.40 | -7.96 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -7.01 | -6.36 | -7.89 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -6.60 | -7.10 | -8.00 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -7.24 | -7.44 | -8.74 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -8.46 | -8.51 | -10.07 |
| MD | -8.18 | -9.27 | -11.21 | |||||
| MAD | 8.18 | 9.27 | 11.21 | |||||
| RMSD | 8.39 | 9.60 | 11.61 | |||||