Density functional: MN15
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 | -1.67 | -1.67 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -0.63 | -0.63 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | 0.73 | 0.73 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -2.71 | -2.71 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -1.93 | -1.93 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -1.54 | -1.54 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -1.88 | -1.88 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -2.39 | -2.39 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -3.55 | -3.55 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -2.68 | -2.68 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -2.00 | -2.00 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -2.14 | -2.14 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -2.48 | -2.48 |
| MD | -1.91 | -1.91 | |||||
| MAD | 2.03 | 2.03 | |||||
| RMSD | 2.17 | 2.17 | |||||