Density functional: rPW86PBE
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 | -5.43 | -5.57 | -5.92 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -6.73 | -6.99 | -7.61 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -6.95 | -7.82 | -8.32 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -6.83 | -6.67 | -7.00 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -6.20 | -6.08 | -6.48 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -6.64 | -6.86 | -7.14 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -7.81 | -8.22 | -8.53 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -9.21 | -9.60 | -10.04 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -8.05 | -7.81 | -8.09 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -6.66 | -6.41 | -6.70 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -6.20 | -6.24 | -6.33 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -6.63 | -6.79 | -6.87 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -7.73 | -7.93 | -8.05 |
| MD | -7.01 | -7.15 | -7.47 | |||||
| MAD | 7.01 | 7.15 | 7.47 | |||||
| RMSD | 7.07 | 7.23 | 7.55 | |||||