Density functional: MPWKCIS1K
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 | 0.23 | -0.11 | -0.33 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -1.34 | -1.79 | -2.36 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -0.65 | -1.79 | -2.19 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | 0.04 | 0.20 | -0.15 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -1.03 | -0.88 | -1.35 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -1.45 | -1.78 | -2.00 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -2.00 | -2.05 | -2.78 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -2.54 | -2.53 | -3.42 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -0.17 | 0.16 | -0.22 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -1.31 | -1.04 | -1.35 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -1.68 | -1.91 | -1.81 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -2.10 | -2.06 | -2.34 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -2.54 | -2.42 | -2.86 |
| MD | -1.27 | -1.38 | -1.78 | |||||
| MAD | 1.31 | 1.44 | 1.78 | |||||
| RMSD | 1.55 | 1.66 | 2.05 | |||||