Density functional: B3P86
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 | -4.46 | -4.69 | -4.91 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -7.45 | -7.84 | -8.27 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -7.07 | -8.24 | -8.44 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -5.58 | -5.41 | -5.71 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -7.10 | -6.98 | -7.33 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -8.02 | -8.41 | -8.46 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -9.48 | -10.02 | -10.19 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -11.23 | -11.70 | -12.08 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -5.95 | -5.64 | -5.98 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -6.79 | -6.46 | -6.81 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -6.74 | -6.85 | -6.83 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -7.37 | -7.60 | -7.60 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -8.57 | -8.79 | -8.89 |
| MD | -7.37 | -7.59 | -7.81 | |||||
| MAD | 7.37 | 7.59 | 7.81 | |||||
| RMSD | 7.56 | 7.81 | 8.02 | |||||