Density functional: MN12SX
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 | -0.63 | -0.68 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | 0.26 | 0.18 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | 0.07 | -0.11 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | 1.49 | 1.49 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | 2.86 | 2.85 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | 3.12 | 3.08 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | 3.54 | 3.45 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | 4.29 | 4.14 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | 1.36 | 1.36 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | 2.92 | 2.92 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | 3.22 | 3.21 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | 3.56 | 3.54 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | 4.32 | 4.28 |
| MD | 2.34 | 2.29 | |||||
| MAD | 2.43 | 2.41 | |||||
| RMSD | 2.82 | 2.79 | |||||