Density functional: 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 | 3.62 | 3.37 | 3.01 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | 4.08 | 3.74 | 2.98 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | 4.09 | 3.13 | 2.46 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | 4.00 | 4.17 | 3.77 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | 3.04 | 3.22 | 2.67 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | 2.86 | 2.66 | 2.25 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | 3.05 | 2.95 | 2.21 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | 3.38 | 3.28 | 2.43 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | 2.83 | 3.13 | 2.77 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | 1.42 | 1.66 | 1.35 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | 0.86 | 0.73 | 0.69 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | 0.61 | 0.62 | 0.33 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | 0.54 | 0.58 | 0.18 |
| MD | 2.65 | 2.56 | 2.08 | |||||
| MAD | 2.65 | 2.56 | 2.08 | |||||
| RMSD | 2.94 | 2.82 | 2.34 | |||||