Density functional: BMK
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 | 0.56 | 0.09 | 0.17 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | 1.60 | 0.94 | 0.89 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | 1.23 | -0.23 | 0.04 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -0.19 | -0.04 | -0.30 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | 1.13 | 1.24 | 0.93 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | 0.55 | 0.04 | 0.17 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | 0.61 | 0.49 | 0.01 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | 0.88 | 0.98 | 0.16 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -1.27 | -0.88 | -1.30 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -0.41 | -0.09 | -0.43 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -1.29 | -1.64 | -1.37 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -1.59 | -1.61 | -1.77 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -1.72 | -1.55 | -1.98 |
| MD | 0.01 | -0.17 | -0.37 | |||||
| MAD | 1.00 | 0.76 | 0.73 | |||||
| RMSD | 1.11 | 0.97 | 0.99 | |||||