Density functional: MPW1KCIS
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 | -4.39 | -4.88 | -5.32 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -6.83 | -7.51 | -8.49 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -6.19 | -7.71 | -8.48 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -5.61 | -5.45 | -5.98 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -6.07 | -5.94 | -6.66 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -6.71 | -7.23 | -7.63 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -8.13 | -8.24 | -9.30 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -9.62 | -9.54 | -10.92 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -5.76 | -5.35 | -5.88 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -5.67 | -5.33 | -5.79 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -5.56 | -5.93 | -5.83 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -6.18 | -6.18 | -6.57 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -7.22 | -7.03 | -7.68 |
| MD | -6.46 | -6.64 | -7.27 | |||||
| MAD | 6.46 | 6.64 | 7.27 | |||||
| RMSD | 6.58 | 6.77 | 7.45 | |||||