Density functional: DSD-BLYP
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 | -0.17 | -0.30 | -0.43 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -0.61 | -0.80 | -1.08 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -0.52 | -0.97 | -1.21 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -0.90 | -0.84 | -1.00 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -1.25 | -1.19 | -1.40 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -1.66 | -1.80 | -1.92 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -1.83 | -1.84 | -2.18 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -2.06 | -2.04 | -2.45 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -1.20 | -1.07 | -1.23 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -1.54 | -1.43 | -1.57 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -1.75 | -1.85 | -1.82 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -1.91 | -1.89 | -2.02 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -2.07 | -2.01 | -2.21 |
| MD | -1.34 | -1.39 | -1.58 | |||||
| MAD | 1.34 | 1.39 | 1.58 | |||||
| RMSD | 1.47 | 1.49 | 1.67 | |||||