Density functional: M062X
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 | -1.33 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -3.45 | -3.38 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -2.97 | -2.91 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -3.06 | -3.04 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -4.33 | -4.29 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -6.37 | -6.32 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -7.74 | -7.68 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -9.19 | -9.20 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -3.25 | -3.25 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -4.67 | -4.66 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -6.52 | -6.51 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -7.65 | -7.60 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -8.97 | -8.95 |
| MD | -5.35 | -5.32 | |||||
| MAD | 5.35 | 5.32 | |||||
| RMSD | 5.88 | 5.85 | |||||