Density functional: X3LYP
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 | -1.94 | -2.27 | -2.54 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -2.92 | -3.34 | -4.02 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -2.84 | -4.09 | -4.51 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -2.63 | -2.46 | -2.84 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -3.22 | -3.04 | -3.57 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -3.88 | -4.39 | -4.48 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -4.69 | -5.12 | -5.54 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -5.66 | -5.96 | -6.62 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -3.51 | -3.18 | -3.57 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -3.84 | -3.44 | -3.90 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -3.97 | -4.21 | -4.12 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -4.47 | -4.66 | -4.74 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -5.26 | -5.36 | -5.61 |
| MD | -3.76 | -3.96 | -4.31 | |||||
| MAD | 3.76 | 3.96 | 4.31 | |||||
| RMSD | 3.89 | 4.11 | 4.45 | |||||