Density functional: MN12L
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | nh3_2 | nh3_2_ts | -1 | 1 | 59.3 | -0.49 | -0.52 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -0.63 | -0.67 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | 0.21 | 0.10 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | 3.26 | 3.26 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | 4.18 | 4.18 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | 4.63 | 4.61 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | 5.65 | 5.60 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | 6.84 | 6.74 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | 3.54 | 3.54 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | 5.78 | 5.78 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | 6.69 | 6.69 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | 7.91 | 7.90 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | 9.53 | 9.51 |
| MD | 4.39 | 4.36 | |||||
| MAD | 4.57 | 4.55 | |||||
| RMSD | 5.36 | 5.34 | |||||