Density functional: RPBE
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 | -4.85 | -5.99 | -7.57 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -6.65 | -8.92 | -11.19 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -5.90 | -9.16 | -11.16 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -6.75 | -6.71 | -8.27 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -6.07 | -6.24 | -8.34 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -6.40 | -7.05 | -9.15 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -7.59 | -8.17 | -10.68 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -8.96 | -9.56 | -12.40 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -6.86 | -6.34 | -7.57 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -5.51 | -5.23 | -6.38 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -5.13 | -5.41 | -6.22 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -5.55 | -5.63 | -6.69 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -6.54 | -6.53 | -7.79 |
| MD | -6.37 | -7.00 | -8.72 | |||||
| MAD | 6.37 | 7.00 | 8.72 | |||||
| RMSD | 6.45 | 7.14 | 8.94 | |||||