Density functional: B1LYP
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 | -0.43 | -0.79 | -1.17 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -0.79 | -1.30 | -2.13 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -0.65 | -1.96 | -2.65 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -0.95 | -0.75 | -1.21 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -1.37 | -1.17 | -1.79 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -1.83 | -2.16 | -2.56 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -2.25 | -2.38 | -3.27 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -2.75 | -2.83 | -3.89 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -1.93 | -1.55 | -2.00 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -2.31 | -1.99 | -2.37 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -2.51 | -2.73 | -2.70 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -2.87 | -2.87 | -3.21 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -3.38 | -3.30 | -3.80 |
| MD | -1.85 | -1.98 | -2.52 | |||||
| MAD | 1.85 | 1.98 | 2.52 | |||||
| RMSD | 2.06 | 2.14 | 2.65 | |||||