Density functional: M11L
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | nh3_2 | nh3_2_ts | -1 | 1 | 59.3 | -1.37 | -1.62 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | 1.54 | 1.19 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | 0.56 | -0.20 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | 0.12 | 0.19 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | 1.21 | 1.26 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | 2.77 | 2.50 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | 3.20 | 3.13 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | 4.29 | 4.35 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | 0.72 | 0.93 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | 1.01 | 1.17 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | 2.34 | 2.16 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | 2.49 | 2.47 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | 3.24 | 3.32 |
| MD | 1.70 | 1.60 | |||||
| MAD | 1.91 | 1.88 | |||||
| RMSD | 2.26 | 2.23 | |||||