Density functional: M08HX
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 | 0.36 | 0.40 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | 0.77 | 0.83 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | 0.91 | 0.98 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | 1.31 | 1.32 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | 2.52 | 2.56 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | 3.43 | 3.48 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | 4.32 | 4.38 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | 5.14 | 5.12 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -1.76 | -1.76 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -2.13 | -2.13 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -2.94 | -2.92 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -3.75 | -3.71 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -4.45 | -4.43 |
| MD | 0.29 | 0.32 | |||||
| MAD | 2.60 | 2.62 | |||||
| RMSD | 3.00 | 3.00 | |||||